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Journal articles on the topic 'SwissADME'

Author: Grafiati

Published: 3 June 2025

Last updated: 1 August 2025

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1

Staneva, Yordanka, Ivelin Iliev, Svetlana Georgieva, and Albena Merdjanova. "In silico prediction of physicochemical properties and drug-likeness of omega-3 fatty acids." Ovidius University Annals of Chemistry 35, no. 2 (2024): 118–25. http://dx.doi.org/10.2478/auoc-2024-0016.

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Abstract Omega-3 fatty acids, including alpha-linolenic acid (ALA), eicosapentaenoic acid (EPA), and docosahexaenoic acid (DHA), are recognized for their crucial roles in human health, particularly cardiovascular and cognitive function. In this study, we employed computational methodologies, leveraging the SwissADME platform and ADMETLab 3.0, to predict and cross-validate the physicochemical properties and drug-likeness of these essential fatty acids. SwissADME predictions indicated molecular weights of 278.43 g/mol for ALA, 302.45 g/mol for EPA, and 328.49 g/mol for DHA, with consensus Log Po

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2

Sączewski, Jarosław, Łukasz Popenda, and Joanna Fedorowicz. "In Silico SwissADME Analysis of Antibacterial NHC–Silver Acetates and Halides Complexes." Applied Sciences 14, no. 19 (2024): 8865. http://dx.doi.org/10.3390/app14198865.

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This study investigates the antibacterial N-heterocyclic carbene (NHC)–silver complexes using the SwissADME platform, a web-based tool developed by the Swiss Institute of Bioinformatics (SIB). NHCs, particularly their silver complexes, have gained significant interest in medicinal chemistry for their potential as antibacterial and anticancer agents. The effectiveness of these complexes is closely linked to their structure, including factors like lipophilicity, which enhance their ability to penetrate bacterial cells and sustain the release of active silver ions. SwissADME provides computationa

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3

Azzam, Khaldun AL. "SwissADME and pkCSM Webservers Predictors: an integrated Online Platform for Accurate and Comprehensive Predictions for In Silico ADME/T Properties of Artemisinin and its Derivatives." Kompleksnoe Ispolʹzovanie Mineralʹnogo syrʹâ/Complex Use of Mineral Resources/Mineraldik Shikisattardy Keshendi Paidalanu 325, no. 2 (2022): 14–21. http://dx.doi.org/10.31643/2023/6445.13.

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In vivo ADME testing is costly, time-consuming, and puts animal lives at risk, whereas in silico ADME testing is safer, simpler, and faster. This study will use in silico methodologies from SwissADME and pkCSM as an integrated online platform for accurate and comprehensive predictions to determine In Silico ADME/T Properties of Artemisinin and its Derivatives. The investigated compounds' structures were translated into canonical SMILES format and then submitted to the SwissADME and pkCSM webserver tools, which provide free access to different properties of compounds. A compound's ADME/T charac

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4

Asghar, Saira, and Rabia Iqtadar. "IN SILICO PHARMACOKINETIC PROFILING OF TRYPTAMINE DERIVATIVES BY SWISSADME AND ADMETSAR." Hamdard Journal of Pharmacy 2, no. 2 (2022): 34–40. http://dx.doi.org/10.61744/hjp.v2i2.54.

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Profiling of different pharmacokinetic parameters like the absorption, distribution, metabolism, and elimination known as ADME properties of drug molecules during initial phase of drug development might be beneficial in selection of molecules with less adverse ADME characteristics. ADME screening by in vivo testing is very time consuming, costly, and includes the animals. On the other hand, in silico ADME investigation is cheaper, better and offers correct results rapidly. In the current research study, the in-silico methods, namely SwissADME and admetSAR were used for brief and complete ADME

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Mishra, Ratish C., Rosy Kumari, Shivani Yadav, and Jaya P. Yadav. "Target Based Virtual Screening of New Leads Inhibitor against Bacterial Cell Division Protein FtsZ for the Discovery of Antibacterial Agents." Medicinal Chemistry 16, no. 2 (2020): 169–75. http://dx.doi.org/10.2174/1573406415666190206233448.

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Background: Staphylococus epidermidis coagulase negative and gram positive streptococci have emerged as major nosocomial pathogens associated with the infection of implanted medical devices and dandruff on human scalp. S. epidermidis filamenting temperature-sensitive mutant Z (FtsZ) gene encoded FtsZ protein that assembles at future bacterial cell division site that forms Z-ring structure. FtsZ is a tubulin homolog protein with low sequence similarity; this makes it possible to inhibit bacterial FtsZ protein without affecting the eukaryote cell division. Objective: In the present study, phytoc

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6

Riyadi, P. H., Romadhon, I. D. Sari, et al. "SwissADME predictions of pharmacokinetics and drug-likeness properties of small molecules present in Spirulina platensis." IOP Conference Series: Earth and Environmental Science 890, no. 1 (2021): 012021. http://dx.doi.org/10.1088/1755-1315/890/1/012021.

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Abstract Spirulina platensis is a microalga that is easy to cultivate. Spirulina platensis contains high antioxidants sourced from chemical compounds. Antioxidants can protect against oxidative stress and degenerative diseases. This study aimed to evaluate the chemical profiles of S. platensis using Gas Chromatography-Mass Spectrometry (GC-MS) and predict its biological activity using computational analysis (Absorption, Distribution, Metabolism, Excretion) using SwissADME. The GC-MS analysis of S. platensis extracts yielded twenty-four compounds. Spirulina platensis extracts contain twelve com

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7

Kaya, Aybüke Züleyha, and Leyla Yurttaş. "Novel pyridine-thiazole hybrid: synthesis, structural characterisation and adme predictions." European Journal of Life Sciences 4, no. 1 (2025): 15–23. https://doi.org/10.55971/ejls.1645175.

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In this study, novel 4-(4-chlorophenyl)-N-phenyl-3-(pyridin-4-yl)thiazol-2(3H)-imine derivative (2) has been synthesized and the structure of the compound has been investigated by spectral analysis methods. By 1H-NMR and 13C-NMR spectral analysis, it was determined that the compound was obtained purely and its structure was elucidated. Further characterization of the compound 2D-NMR has been used to confirm the ring closure of the thiazole and the positions of the substituents linked carbon atoms. In silico studies have been completed via SwissADME and pkCSM pharmacokinetics software programs.

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8

Wahyurini, Dyahati, Rizky Clarinta Putri, Rani Wardani Hakim, and Heri Wibowo. "The Potency of Ficus deltoidei Jack Bioactive as An Antidiabetic Treament: In Silico Study." Pharmaceutical Journal of Indonesia 9, no. 2 (2024): 79–86. http://dx.doi.org/10.21776/ub.pji.2024.009.02.2.

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Introduction: Type 2 Diabetes Mellitus (T2DM) is a metabolic disease with an increasing prevalence. T2DM is related to chronic low-grade inflammation or meta-inflammation conditions. Nowadays, treatment begins to target the molecules or proteins involved in T2DM. Peroxisome Proliferator Activator Receptor gamma (PPAR-γ) is one of the proteins involved in T2DM. The herb, Ficus deltoidea Jack (Tabat Barito), is a potential solution to finding molecular medicine with bioactive compounds. Extract from Tabat Barito (Ficus deltoidea Jack) has proven to be an antidiabetic. Objective:This research aim

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9

Malaviya, Arun R., Zakir Husen Gadhawala, and Viswas Panchal. "Synthesis, Characterization, and In silico Assessment of Novel Pyrazole Carbaldehyde for Antidepressant activity." Oriental Journal Of Chemistry 40, no. 1 (2024): 266–73. http://dx.doi.org/10.13005/ojc/400132.

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This research delves into the uncharted territory of pyrazole derivatives as potential antidepressants, despite their versatile biological activities. The study primarily focuses on a novel antidepressant designed as a selective serotonin reuptake inhibitor (SSRI) and involves the synthesis of six new pyrazole derivatives through a conventional heating method. These compounds were then subjected to pharmacokinetic prediction and molecular docking studies at the active site of the human serotonin transporter protein enzyme (PDB ID: 5I73) using AutoDock Vina 1.2.3. SwissADME software was utilize

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10

Mehlawat, Nisha, Deepak Chand Sharma, Ravi Datta Sharma, and Jinny Toma. "A Computational Study to Detect the Potential of Phytoconstituents for Drug Development Against Urinary Tract Infection." Biosciences Biotechnology Research Asia 22, no. 2 (2025): 687–97. https://doi.org/10.13005/bbra/3394.

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ABSTRACT: Urinary tract infection are global health problem. Antibiotic resistance is a major concern in the treatment of UTI. So, there is necessity for prevention and cure of UTI by alternative therapy. Medicinal plants extracts are used for many ailments. In our study we selected some phytoconstituents from plants which has shown anti uropathogenic activity invitro to detect their potentiality for drug development with computational tools SwissADME and DruMAP along with some existing drugs. We also included potential compound named sunitinib that shows antiviral and anticancer property as d

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11

Lad, Chaitali, Ishan Panchal, Ashish Patel, et al. "In silico analysis, synthesis and biological evaluation of DHFR inhibitors." Folia Medica 63, no. 5 (2021): 745–59. http://dx.doi.org/10.3897/folmed.63.e56786.

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Introduction: Malaria is one of the varieties of fatal diseases caused by a protozoan parasite that is now considered to be the greatest global health challenge. A parasite of Plasmodium species triggers it transmitting the disease to humans by the bites of female Anopheles mosquitoes. Aim: To screen out designed molecules by molecular docking analysis and assess their pharmacokinetic properties using SwissADME. To synthesize the designed compounds. To characterize the synthesized compounds by TLC, melting point, IR spectroscopy, mass spectrometry, 1H NMR, and 13C NMR. To evaluate the synthesi

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12

Georgiou, Nikitas, Danai Karta, Antigoni Cheilari, et al. "Synthesis of Thiazolidin-4-Ones Derivatives, Evaluation of Conformation in Solution, Theoretical Isomerization Reaction Paths and Discovery of Potential Biological Targets." Molecules 29, no. 11 (2024): 2458. http://dx.doi.org/10.3390/molecules29112458.

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Thiazolin-4-ones and their derivatives represent important heterocyclic scaffolds with various applications in medicinal chemistry. For that reason, the synthesis of two 5-substituted thiazolidin-4-one derivatives was performed. Their structure assignment was conducted by NMR experiments (2D-COSY, 2D-NOESY, 2D-HSQC and 2D-HMBC) and conformational analysis was conducted through Density Functional Theory calculations and 2D-NOESY. Conformational analysis showed that these two molecules adopt exo conformation. Their global minimum structures have two double bonds (C=N, C=C) in Z conformation and

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13

Jyoti V. Mali, Jyoti V. Mali, Pratibha R. Adnaik Pratibha R. Adnaik, and Rahul S. Adnaik Rahul S. Adnaik. "Computational ADME Modeling of Selected Terpenoids Using Swiss ADME." International Journal of Pharmaceutical Research and Applications 10, no. 3 (2025): 1704–16. https://doi.org/10.35629/4494-100317041716.

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Terpenoids, a large and diverse class of naturally occurring organic compounds, have shown significant therapeutic potential, including antimicrobial, anticancer, and anti-inflammatory properties. However, the pharmacokinetic behavior of terpenoids, particularly their absorption, distribution, metabolism, and excretion (ADME) profiles, remains a critical factor in their drug development process. Computational ADME modeling has emerged as a powerful tool for earlystage screening of bioactive compounds, enabling the efficient prediction of pharmacokinetic properties and drug-likeness. This revie

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14

Sumardi, Sumardi, and Suprianto Suprianto. "Assessing Drug-Likeness The Natural Compounds of Polar Extract Curcuma xanthorrhiza Rhizome via Lipinski's Rules with SWISSADME Web Tool." Jurnal Indah Sains dan Klinis 5, no. 3 (2025): 15–18. https://doi.org/10.52622/jisk.v5i3.03.

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Curcuma xanthorrhiza, commonly known as Javanese turmeric, is widely recognized for its medicinal properties, with its polar extract containing various bioactive compounds. This study aims to assess the drug-likeness of natural compounds found in the polar extract of Curcuma xanthorrhiza rhizome using Lipinski's Rule of Five, analyzed through the SWISSADME web tool. The compounds alpha pinene, alpha thujene, beta pinene, and zingiberene were evaluated for their physicochemical properties, including molecular weight, hydrogen bond donors and acceptors, lipophilicity, and solubility. The analysi

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15

Konechnyi, Yulian, Andrii Lozynskyi, Iryna Ivasechko, et al. "3-[5-(1H-Indol-3-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl]-propionic Acid as a Potential Polypharmacological Agent." Scientia Pharmaceutica 91, no. 1 (2023): 13. http://dx.doi.org/10.3390/scipharm91010013.

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Searching for new types of biological activities among preliminarily identified hit compounds is a key challenge in modern medicinal chemistry. In our study, a previously studied 3-[5-(1H-indol-3-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl]-propionic acid (Les-6614) was screened for antimicrobial, antifungal, anti-allergic, and antitumor activities. Moreover, cytotoxicity, molecular docking, and SwissAdme online target screening were accomplished. It was determined that the Les-6614 has slight antimicrobial and antitumor activity. However, the studied compound decreased IgE levels in sensitize

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16

Bapu, R. Thorat. "Synthesis and SAR Study of 2-(4-cyano-2-methylphenoxy)acetohydrazide." J. of Physical and Chemical Sciences 6, no. 3 (2018): 04. https://doi.org/10.5281/zenodo.1303032.

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In drug development process, if physical sample is limited then computer models constitutes valid alternative to experiment. Here, we used different web tools such as ChemDraw, Spartan, Cresset, Avogadro, MarvinSketch 18.10, Forge, SwissADME, SwissTargetPrediction, Swiss Similarity, and Molinspiration, etc. to predict drugllikeness character of the hydrazide. The 2-(4-cyano-2-methylphenoxy)acetohydrazide was synthesized from 4-cyano-2-methylphenol and study their antimicrobial activity.

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17

Lima, Lúcio R., Ruan S. Bastos, Elenilze F. B. Ferreira, et al. "Identification of Potential New Aedes aegypti Juvenile Hormone Inhibitors from N-Acyl Piperidine Derivatives: A Bioinformatics Approach." International Journal of Molecular Sciences 23, no. 17 (2022): 9927. http://dx.doi.org/10.3390/ijms23179927.

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Aedes aegypti mosquitoes transmit several human pathogens that cause millions of deaths worldwide, mainly in Latin America. The indiscriminate use of insecticides has resulted in the development of species resistance to some such compounds. Piperidine, a natural alkaloid isolated from Piper nigrum, has been used as a hit compound due to its larvicidal activity against Aedes aegypti. In the present study, piperidine derivatives were studied through in silico methods: pharmacophoric evaluation (PharmaGist), pharmacophoric virtual screening (Pharmit), ADME/Tox prediction (Preadmet/Derek 10.0®), d

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18

Antypenko, Oleksii, Lyudmyla Antypenko, Dar’ya Kalnysh, and Sergiy Kovalenko. "ADME PROPERTIES PREDICTION OF 5-PHENYL-5,6-DIHYDROTETRAZOLO[1,5-c] QUINAZOLINES." Grail of Science, no. 12-13 (June 2, 2022): 684–92. http://dx.doi.org/10.36074/grail-of-science.29.04.2022.124.

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Due to the recent predicted affinity of 13 novel 5-phenyl-5,6-dihydrotetrazolo[1,5-c]-quinazolines to the ribosomal 50S protein L2P (2QEX) by molecular docking, their ADME properties were calculated at the site SwissADME to predict their drug-likeness. Hence, substances 6, 10, and 12 appeared to be the leading compounds among all studied ones and are of definite interest for further in vitro antimicrobial activity investigation.

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19

Bahi, Rizky Resvita R., Rina Herowati, and Nuraini Harmastuti. "Studi Biokemoinformatika Kandungan Kimia Daun Sambiloto (Andrographis paniculata (Burm.f.) Nees) sebagai Antihiperglikemia serta Prediksi Parameter Farmakokinetik dan Toksisitas." PHARMACY: Jurnal Farmasi Indonesia (Pharmaceutical Journal of Indonesia) 17, no. 2 (2020): 466. http://dx.doi.org/10.30595/pharmacy.v17i2.8944.

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Berdasarkan studi in vitro, in vivo dan uji klinis, sambiloto (Andrographis paniculata (Burm.f.) Nees) terbukti memiliki aktivitas sebagai antihiperglikemia. Namun, mekanisme aksi dan zat aktif yang bertanggung jawab terhadap aktivitas antihiperglikemia dari sambiloto belum diketahui secara pasti. Penelitian ini bertujuan untuk mengetahui interaksi kandungan kimia dari daun sambiloto dengan beberapa target molekuler yang terlibat dalam penyakit diabetes mellitus (DM) serta prediksi parameter farmakokinetik dan toksisitas dari senyawa-senyawa tersebut. Pada penelitian ini sebanyak 14 kandungan

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Bahi, Rizky Resvita R., Rina Herowati, and Nuraini Harmastuti. "Studi Biokemoinformatika Kandungan Kimia Daun Sambiloto (Andrographis paniculata (Burm.f.) Nees) sebagai Antihiperglikemia serta Prediksi Parameter Farmakokinetik dan Toksisitas." PHARMACY: Jurnal Farmasi Indonesia (Pharmaceutical Journal of Indonesia) 17, no. 2 (2020): 466. http://dx.doi.org/10.30595/pharmacy.v17i2.8944.

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Berdasarkan studi in vitro, in vivo dan uji klinis, sambiloto (Andrographis paniculata (Burm.f.) Nees) terbukti memiliki aktivitas sebagai antihiperglikemia. Namun, mekanisme aksi dan zat aktif yang bertanggung jawab terhadap aktivitas antihiperglikemia dari sambiloto belum diketahui secara pasti. Penelitian ini bertujuan untuk mengetahui interaksi kandungan kimia dari daun sambiloto dengan beberapa target molekuler yang terlibat dalam penyakit diabetes mellitus (DM) serta prediksi parameter farmakokinetik dan toksisitas dari senyawa-senyawa tersebut. Pada penelitian ini sebanyak 14 kandungan

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21

Frimayanti, Neni, Fina Aryani, Nina Rishanti та Marzieh Yaeghoobi. "In Silico Analysis Towards Exploring Potential β Secretase 1 (BACE1) Inhibitors; The Cause of Alzhemier Disease". Journal of Physics: Conference Series 2049, № 1 (2021): 012011. http://dx.doi.org/10.1088/1742-6596/2049/1/012011.

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Abstract 1,5 benzothiazepine chalcone derivative compounds were used as ligands and docked with protein target 2XFJ code from Hydrolase enzyme crystallographic structure. Molecular Operating Environment 2020.0901 (MOE) computer program was used as software to perform docking. The aim of this research is to determine the potentiality of 1,5 benzothiazepines as β secretase 1 (BACE1) inhibitors using molecular docking studies and also to predict their toxicity using SwissADME. Based on the docking results, some promising interactions were observed between 1,5 benzothiazepines and β secretase 1 (B

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Diana, Fifi Atma Nur, Putut Har Riyadi, and Eko Susanto. "In silico analysis of ethyl acetate Bruguiera gymnorhiza leaf extracts as an anti-inflammatory agent." Jurnal Pengolahan Hasil Perikanan Indonesia 27, no. 9 (2024): 798–818. http://dx.doi.org/10.17844/jphpi.v27i9.54255.

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Bruguiera gymnorhiza is a mangrove plant that contains many bioactive compounds, which exhibit anti-inflammatoryproperties. This study aims to evaluate the anti-inflammatory potential of bioactive compounds extracted from B. gymnorhiza leaves using ethyl acetate, through in silico analysis. A literature review was conducted using internationally recognized electronic databases to identify the chemical profiles of these compounds. In silico analyses were performed using PASS Server to predict biological activity, SwissADME for drug discovery potential, and ProTox III for toxicity assessment. Mo

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23

Iliev, I. R., and S. F. Georgieva. "In silico methods for predicting physico-chemical properties and biological activity of newly synthesized esters of Bexarotene." Bulgarian Chemical Communications 56, no. D1 (2024): 77–97. http://dx.doi.org/10.34049/bcc.56.d.s1p34.

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The synthetic retinoid analogue Bexarotene (Targretin®, Ligand Pharmaceuticals Inc.) belongs to a group of compounds called rexinoids. They possess a specific affinity for the retinoid X receptor. The latter plays a role in the regulation of cell growth and differentiation through their ability to regulate transcription. Bexarotene is approved for the treatment of cutaneous T-cell lymphoma (CTCL), both as an oral and dermal dosage form. A total of 4 new Bexarotene esters were synthesized and an in silico analysis was performed using the OECD QSAR Toolbox, Molinspiration, PreADME/Tox and SwissA

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Shehu, M. M., P. A. Vantsawa, J. Appah, V. M. Y, Dan, and M. M. Hamza. "Molecular Docking Modeling Using In-silico Inhibitory Potentials of Parkia biglobosa Compounds against a Resistant Trypanosoma brucei brucei strain." International Journal of Science for Global Sustainability 10, no. 2 (2024): 41–49. http://dx.doi.org/10.57233/ijsgs.v10i2.641.

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In this study, the molecular docking model was used to investigate the antitrypanosomal inhibitory potential of Parkia biglobosa. Twenty-eight different compounds were identified as potential candidates; however, the returned binding energy (kcal/mol) suggested four suitable candidates (beta-sitosterol, epi-gallocatechin, epi-catechin-3-O-gallate, catechin and taraxerone). The antitrypanosomal activity of these compounds was investigated using a molecular docking assay against two proteins from T. brucei brucei, namely arginine kinase 3 (Accession No. EAN76668.1) and trans-sialidase (AlphaFold

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Oomariyah, Nur, and Gertian van Dijk. "The Bioavailability Prediction and Screening Phytochemicals of Sansevieria Trifasciata Leaves Extract." MATEC Web of Conferences 372 (2022): 02003. http://dx.doi.org/10.1051/matecconf/202237202003.

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Leaves and rhizomes of Sansevieria trifasciata are used to treat some infectious diseases and have anti-diabetes potential. Active compounds and their bioavailability are not known yet. This study aimed to identify phytochemical compounds of Sansevieria trifasciata leaves and their orally bioavailability by absorption, distribution, metabolism, and excretion (ADME) evaluation. Leaves were obtained from the Tropical Biopharmaca Research Center, IPB University. After drying in an oven (38±2°C) for seven days and pulverized, the powder leaves macerated in 5 ml 100% methanol/g. After five days, ex

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Rauf, Abdur, Haroon Khan, Momin Khan, Ali Abusharha, Goncagül Serdaroğlu, and Maria Daglia. "In Silico, SwissADME, and DFT Studies of Newly Synthesized Oxindole Derivatives Followed by Antioxidant Studies." Journal of Chemistry 2023 (December 12, 2023): 1–16. http://dx.doi.org/10.1155/2023/5553913.

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The compounds were synthesized by refluxing 6-chlorooxindole with 2,3-dichlorobenzaldehyde and 2,6-dichlorobenzaldehyde in the presence of piperidine as a catalyst and characterized by spectroscopic analysis using 1H NMR, 13C NMR, and mass spectrometry as (E)-3-(2,3-dichlorobenzylidene)-6-chloroindolin-2-one (C-1) and (E)-3-(2,6-dichlorobenzylidene)-6-chloroindolin-2-one (C-2). Additionally, in silico ADME studies indicated that C-1 and C-2 with 1,1 rotatable bonds could have moderate water solubility and therefore could have the potential ability to cross the blood-brain barrier. Both showed

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Narwanti, Iin, and Aisyah Khairani Hidayati. "Sintesis Senyawa 4-(Dimetilamino)calkon Menggunakan Microwave-Assisted Organic Synthesis (MAOS) dengan Variasi Konsentrasi NaOH dan Prediksi Profil Farmakokinetik." ALCHEMY Jurnal Penelitian Kimia 19, no. 2 (2023): 130. http://dx.doi.org/10.20961/alchemy.19.2.66542.130-139.

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<p>Senyawa calkon dan turunannya mempunyai aktivitas farmakologi dengan aplikasi yang luas, karenya sintesis senyawa tersebut perlu dipelajari. Oleh karena itu, penelitian ini bertujuan untuk mensintesis 4-(dimetilamino)calkon dari dalam suasana basa dengan metode <em>Microwave-Assisted Organic Synthesis</em> (MAOS) dan memprediksi profil farmakokinetiknya. 4-(dimetilamino)calkon direaksikan dengan asetofenon dengan adanya basa NaOH. Sintesis 4-(dimetilamino)calkon dilakukan dengan iradiasi selama 25 detik dengan daya 140 watt. Variasi konsentrasi katalis NaOH yang digunakan

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Panchal, Ishan I., Sandip N. Badeliya, Rakesh Patel, Ashish Patel, and Animesh Devaligar. "In silico Analysis and Molecular Docking Studies of Novel 4-Amino-3- (Isoquinolin-4-yl)-1H-Pyrazolo[3,4-d]Pyrimidine Derivatives as Dual PI3-K/mTOR Inhibitors." Current Drug Discovery Technologies 16, no. 3 (2019): 297–306. http://dx.doi.org/10.2174/1568009618666181102144934.

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Background: mTORC1/ PI3K control multiple anabolic pathways, including protein synthesis, ribosome production, lipogenesis, and nucleotide synthesis, are all important for cell and tissue growth. Sapanisertib and Dactolisib inhibit PI3K/AKT/mTOR pathway, an important signaling pathway for many cellular functions such as growth control, metabolism and translation initiation. Methods: Dactolisib contains quinolin-3-yl-2,3-dihydroimidazo[4,5-c]quinolin scaffold and Sapanisertib contains benzo[d]oxazol-5-yl-1-ethyl-1H-pyrazolo[3,4-d]pyrimidinnucleous. From the reference to both of drug novel serie

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Afzal, Ayesha Hena, Ozair Alam, Sherin Zafar, et al. "Application of Machine Learning for the Prediction of Absorption, Distribution, Metabolism and Excretion (ADME) Properties from Cichorium intybus Plant Phytomolecules." Processes 12, no. 11 (2024): 2488. http://dx.doi.org/10.3390/pr12112488.

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Drug discovery is the process by which new drug candidates are discovered and drug development takes place. To enhance the efficiency, accuracy, and speed of the drug discovery process, machine learning (ML) could play a transformative role. For this research study, antidiabetic natural compounds from C. intybus, which is commonly known as chicory, were selected, as they have promising antidiabetic properties that can complement conventional diabetes treatments. A bioactive natural compound dataset was retrieved on the chicory plant using Indian Medicinal Plants, Phytochemistry, and Therapeuti

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Dera, Ayed A., Sumera Zaib, Areeba, et al. "Identification of Potent Inhibitors Targeting EGFR and HER3 for Effective Treatment of Chemoresistance in Non-Small Cell Lung Cancer." Molecules 28, no. 12 (2023): 4850. http://dx.doi.org/10.3390/molecules28124850.

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Non-small cell lung cancer (NSCLC) is the most common form of lung cancer. Despite the existence of various therapeutic options, NSCLC is still a major health concern due to its aggressive nature and high mutation rate. Consequently, HER3 has been selected as a target protein along with EGFR because of its limited tyrosine kinase activity and ability to activate PI3/AKT pathway responsible for therapy failure. We herein used a BioSolveIT suite to identify potent inhibitors of EGFR and HER3. The schematic process involves screening of databases for constructing compound library comprising of 90

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Desai, Dhanwantari, Aditya Pillai, Abhishek Mohite, Mitali Patole, and Rajesh Jorgewad. "Advancing Type 2 Diabetes Mellitus Treatment with Computer Aided Drug Design." International Journal of Ayurvedic Medicine 16, no. 1 (2025): 213–23. https://doi.org/10.47552/ijam.v16i1.5133.

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Diabetes Mellitus is a worldwide chronic metabolic disorder characterized by pancreatic cell damage, or insulin resistance, and relative insulin insufficiency. Diabetes is also known as the third killer in humans after cancer and heart attack. This project seeks to tackle the prevalent global health challenge of diabetes mellitus through the application of in silico methods, a promising avenue in drug discovery and development. Our primary objective is to identify therapeutic targets for diabetes treatment, with a specific focus on Peroxisome Proliferators Activated Receptor Gamma (PPAR-γ) and

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Kolb, Yuliia, and Svyatoslav Polovkovych. "In Silico Study of Drug Similarity of Nigella Damascena." Revista de Gestão Social e Ambiental 19, no. 4 (2025): e011522. https://doi.org/10.24857/rgsa.v19n4-135.

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Objective: This study aims to evaluate the drug similarity of biologically active compounds from Nigella Damascena using in silico methods. The primary goal is to assess their potential for pharmaceutical development. Theoretical Framework: The use of plant-derived compounds in medicine is gaining prominence due to their efficacy, safety, and accessibility. Bioinformatics and computational modeling significantly accelerate drug discovery and reduce research costs. This study focuses on in silico prediction of pharmacological activity and toxicity of six Nigella Damascena alkaloids using SwissA

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Aparicio Acevedo, Deiby F., Marlyn C. Ortiz Villamizar, and Vladimir V. Kouznetsov. "Three-Step Synthesis of N-(7-chloro-4-morpholinoquinolin-2-yl)benzamide from 4,7-Dichloroquinoline." Molbank 2024, no. 1 (2024): M1796. http://dx.doi.org/10.3390/m1796.

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The quinoline derivative, N-(7-chloro-4-morpholinoquinolin-2-yl)benzamide, was synthesized in a conventional three-step procedure from 4,7-dichloroquinoline using a N-oxidation reaction/C2-amide formation reaction/C4 SNAr reaction sequence. The structure of the compound was fully characterized by FT-IR, 1H-, 13C-NMR, DEPT-135°, and ESI-MS techniques. Its physicochemical parameters (Lipinski’s descriptors) were also calculated using the online SwissADME database. Such derivatives are relevant therapeutic agents exhibiting potent anticancer, antibacterial, antifungal, and antiparasitic propertie

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Vasiliev, P. M., A. A. Spasov, A. N. Kochetkov, et al. "THE CONSENSUS PREDICTION IN SILICO OF PHARMACOKINETIC PREFERENCE OF MULTI-TARGET RAGE INHIBITORS." Journal of Volgograd State Medical University 74, no. 2 (2020): 100–104. http://dx.doi.org/10.19163/1994-9480-2020-2(74)-100-104.

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Using a neural network model based on docking, among 87 new synthesized substances of ten structurally diverse chemical classes, ten compounds with predicted high RAGE-inhibitory activity were found, and for these by means of Qik Prop, PASS programs and on-line resources admetSAR, pkCSM, SwissADME and ADMET-PreServ a consensus in silico estimation of 14 pharmacokinetic ADMET characteristics was carried out. Based on these indicators, consensus integral estimates of pharmacokinetic preferences of these compounds were calculated and substances with favorable pharmacokinetic properties were ident

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A., Nazrin Fathima* A. Sumathy S. Greeshma N. L. Gowrishankar. "Insilico Screening Of Novel Pyrimidinones As Potential Her2 Inhibitors Targeting Breast Cancer." International Journal in Pharmaceutical Sciences 2, no. 10 (2024): 344–49. https://doi.org/10.5281/zenodo.13895931.

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The molecular docking and ADME screening of newer 4-[4-(dimethylamino)phenyl]-6-phenylpyrimidin-2(5H)-ones derivatives were carried out. One of the major subtypes of breast cancer has overexpression of HER2. So here, all the compounds are screened for HER2 inhibitor activity. The ADME studies are performed on the SWISSADME webserver. The docking studies are performed in Autodock Vina integrated PyRx. Results depict that all derivatives binding affinity is greater than standard trastuzumab at the active site of HER2 and have significant ADME properties.

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Ajala, O. S., P. U. Okechukwu, D. O. Innocent-Ugwu, and O. H. Dada. "<i>In Silico</i> Identification of Canthin-6-one as a Pancreatic Lipase Inhibitory Anti-Obesity Drug Lead from <i>Hibiscus Sabdariffa</i>." Nigerian Journal of Pharmaceutical Research 20, no. 1 (2024): 57–68. http://dx.doi.org/10.4314/njpr.v20i1.7.

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Background: The therapeutic use of the only Pancreatic Lipase (PL) - inhibiting anti-obesity drug available in clinical practice, orlistat, is bedevilled with unbearable side effects, necessitating the discovery of new and better-tolerated ones. Hibiscus sabdariffa, a folkloric anti- obesity plant is a plausible repertoire from which such agents could be sought. Objective: The main objective of this work was to evaluate in silico the phytochemicals of Hibiscus sabdariffa for a possible identification of potential leads for PL inhibitory anti-obesity drug discovery. Methods: Phytoligands from H

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Klimoszek, Daria, Małgorzata Jeleń, Małgorzata Dołowy, and Beata Morak-Młodawska. "Study of the Lipophilicity and ADMET Parameters of New Anticancer Diquinothiazines with Pharmacophore Substituents." Pharmaceuticals 17, no. 6 (2024): 725. http://dx.doi.org/10.3390/ph17060725.

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Lipophilicity is one of the principal parameters that describe the pharmacokinetic behavior of a drug, including its absorption, distribution, metabolism, elimination, and toxicity. In this study, the lipophilicity and other physicochemical, pharmacokinetic, and toxicity properties that affect the bioavailability of newly synthesized dialkylaminoalkyldiquinothiazine hybrids as potential drug candidates are presented. The lipophilicity, as RM0, was determined experimentally by the RP-TLC method using RP18 plates and acetone–TRIS buffer (pH 7.4) as the mobile phase. The chromatographic parameter

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Mekky, Ahmed E. M., Sherif M. H. Sanad, and Ahmed M. Abdelfattah. "Tandem synthesis, antibacterial evaluation and SwissADME prediction study of new bis(1,3,4-oxadiazoles) linked to arene units." Mendeleev Communications 32, no. 5 (2022): 612–14. http://dx.doi.org/10.1016/j.mencom.2022.09.014.

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Nurul, Nurul Afriani Arif, Irwandi Rahmat, and Abdul Wahid. "STUDI INSILICO MYRISTICIN DARI MYRISTICA FRAGRANS SEBAGAI ANTIBAKTERI." Jurnal Suara Kesehatan 9, no. 2 (2023): 13–18. http://dx.doi.org/10.56836/journaliskb.v9i2.79.

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Abstract. Antibiotics are a way to overcome the problem of disease in fighting infections caused by bacteria and are needed by humans in relation to the world of health. However, in the past year, many antibiotics spread have fewer effective results on human health. The objective of this research is to find the bioactivity of potential compounds from the Myristica fragrans plant which is thought to be able to be used as an antibacterial. Reverse docking study was performed using PyMOL software v1.7.4.5 (Schrodinger), PyRx 0.8 software, and SwissAdme Prediction. The results of this research ind

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Mokhtar, Nur ‘Ainun, Fatahiya Mohamed Tap, Nur Hannani Ahmad Rozani, Nurul Bahiyah Ahmad Khairudin, and Roshafima Rasit Ali. "Phytochemical profiling, pharmacology prediction, and molecular docking study of Chromolaena odorata extract against multiple target proteins in wound healing." Journal of Herbmed Pharmacology 12, no. 4 (2023): 469–82. http://dx.doi.org/10.34172/jhp.2023.44672.

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Introduction: Wounds have a significant influence on socioeconomic and the quality of life. Many attempts have been taken to produce advanced wound dressing to fulfill demands. The incorporation of natural therapeutics like medicinal plants in wound dressings is currently popular. However, several medications have failed to enter the market due to inadequate pharmacokinetics data. Computer-aided tools are now available as advanced drug discovery methods, which can be used to screen pharmaceuticals from phytochemicals found in various medicinal plants. This study aims to evaluate the phytoconst

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Erik, Zeynep, İshak Erik, Can Özgür Yalçın, et al. "Evaluation of synthesized methoxy chalcones for therapeutic potential through in vitro and in silico methods." Journal of Research in Pharmacy 29, no. 4 (2025): 1693–711. https://doi.org/10.12991/jrespharm.1734661.

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Chalcones are the precursors of flavonoids and have a wide range of biological activities. A series of methoxy chalcones (1-12) were synthesized using the Claisen-Schmidt method and identified by NMR analyses. Enzyme inhibition, antimicrobial, and antioxidant activities of all compounds were investigated. The enzyme kinetics and ADMET profile of the compounds were evaluated by in silico methods. The highest inhibition activities for lipase, AChE, BChE, tyrosinase, α-amylase, and α-glucosidase were observed at the following IC50 values (μg/mL): 7 (39.83±1.1216), 2 (60.39±1.24), 1 (39.79±1.29),

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Daina, Antoine, and Vincent Zoete. "Application of the SwissDrugDesign Online Resources in Virtual Screening." International Journal of Molecular Sciences 20, no. 18 (2019): 4612. http://dx.doi.org/10.3390/ijms20184612.

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SwissDrugDesign is an important initiative led by the Molecular Modeling Group of the SIB Swiss Institute of Bioinformatics. This project provides a collection of freely available online tools for computer-aided drug design. Some of these web-based methods, i.e., SwissSimilarity and SwissTargetPrediction, were especially developed to perform virtual screening, while others such as SwissADME, SwissDock, SwissParam and SwissBioisostere can find applications in related activities. The present review aims at providing a short description of these methods together with examples of their application

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Abdullayeva, Afaq. "MOLECULAR DOCKING OF 4-AZIDO-2-(4-SUBSTITUTED-PHENYL)-5-(2-NITROPHENYL)-2H-1,2,3-TRIAZOLES." New Materials, Compounds and Applications 8, no. 1 (2024): 5–12. http://dx.doi.org/10.62476/nmca8105.

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Molecular docking of 4-azido-2-(4-substituted-phenyl)-5-(2-nitrophenyl)-2H-1,2,3-triazoles was fulfilled by means of SwissADME prediction software and carried out analysis on P-glycoprotein and Cytochrome P450 isoenzymes as well as calculations of the pharmacokinetic properties of the compounds. 4-azido-2-(4-substituted-phenyl)-5-(2-nitrophenyl)-2H-1,2,3-triazole were considered as molecules which meet the requirements for the synthesis of medicinal substances. At the same time, by means of Swiss Targeted Prediction software were made calculations using the Brain or Intestine permeability meth

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Mohammed, Afrah E., Sahar S. Alghamdi, Nada K. Alharbi, et al. "Limoniastrum monopetalum–Mediated Nanoparticles and Biomedicines: In Silico Study and Molecular Prediction of Biomolecules." Molecules 27, no. 22 (2022): 8014. http://dx.doi.org/10.3390/molecules27228014.

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An in silico approach applying computer-simulated models helps enhance biomedicines by sightseeing the pharmacology of potential therapeutics. Currently, an in silico study combined with in vitro assays investigated the antimicrobial ability of Limoniastrum monopetalum and silver nanoparticles (AgNPs) fabricated by its aid. AgNPs mediated by L. monopetalum were characterized using FTIR, TEM, SEM, and DLS. L. monopetalum metabolites were detected by QTOF–LCMS and assessed using an in silico study for pharmacological properties. The antibacterial ability of an L. monopetalum extract and AgNPs wa

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Adamu, Umar Muhammad, Ramesh Renggasamy, Johnson Stanslas, et al. "In-silico Prediction Analysis of Polyphenolic Contents of Ethanolic Extract of Moringa oleifera Leaves." LAB MEDICINE AND RESEARCH IN PATHOLOGY 19, s16 (2023): 9–15. http://dx.doi.org/10.47836/mjmhs.19.s16.3.

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Introduction: Moringa oleifera is widely consumed as a source of nutrients and as traditional medicine for treating myriads of diseases in Southeast Asia, Africa, and South America. Polyphenols are abundantly found in the leaves of Moringa oleifera, particularly astragalin and quercetin, and have shown antioxidant and anti-inflammatory activities. In the present study, the polyphenols in Moringa oleifera leaves were identified and quantified, followed by in-silico pharmacokinetics prediction. Methods: Moringa oleifera ethanolic leaf extract (MOEE) was prepared by macerating dry powdered leaves

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Iqbal, Iram, Mohamed A. M. Ali, Fatima Saqib, et al. "Comprehensive GC-MS Profiling and Multi-Modal Pharmacological Evaluations of Haloxylon griffithii: In Vitro and In Vivo Approaches." Pharmaceuticals 18, no. 6 (2025): 770. https://doi.org/10.3390/ph18060770.

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Background/Objectives: Haloxylon griffithii is a medicinal plant possessing therapeutic effects in disorders associated with the gastrointestinal (GIT) system. This research aims to study the pharmacological activity of Haloxylon griffithii in a multidimensional manner, involving phytochemistry screening and in vitro and in vivo experiments. Methods: The whole dried plant was extracted with 80% methanol and further fractionation using solvents of increasing polarity. GC-MS analysis was performed on the crude extract to discover volatile compounds. The spasmolytic/spasmogenic effect was assesse

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Sahan, Khadija, and Zahraa Sahan. "DNA Damage prevention by the use of Computational Designed Microlpastics adsorbing Chemicals." Baghdad Journal of Biochemistry and Applied Biological Sciences 6, no. 3 (2025): 127–38. https://doi.org/10.47419/bjbabs.v6i3.406.

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Cancer development is driven by uncontrolled cellular proliferation resulting from the accumulation of genetic mutations. One of the most well-studied mechanisms behind these mutations is DNA damage. Cellular DNA is under constant threat of damage by exogenous and endogenous sources. Microplastics are one of these exogenous sources and characterized by their small size and high surface-area-to-volume ratio, have the ability to interact strongly with biological systems, leading to cytotoxicity, cell damage, and DNA mutations that increase cancer risk. Microplastics uptake and subsequent bioaccu

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S. Hassan, A. "Mixed isatin with 3-(2-(aryl)hydrazono)acetylacetone Mn(II), Co(II) and Ni(II) complexes: antibacterial evaluation and molecular properties prediction." Bulletin of the Chemical Society of Ethiopia 34, no. 3 (2021): 533–41. http://dx.doi.org/10.4314/bcse.v34i3.9.

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The metal complexes {Ni (II), Co (II) and Mn (II)} of 3-(2-(aryl)hydrazono)acetylacetone with isatin were synthesized and screened for their in vitro antibacterial activity against four pathogenic microorganisms {two Gram‐positive and two Gram negative}. The results of antibacterial activities revealed that all the metal complexes 1-9 exhibited moderate activities. Also, Lipinski's rule of five (RO5) of the mixed ligand metal complexes were calculated by SwissADME website.  KEY WORDS: Isatin, 3-(2-(Aryl)hydrazono)acetylacetone, Metal complexes, Antibacterial activities, Lipinski ru

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Sharma, Sameer, and Sudhakar Malla. "Molecular Docking Studies of Podophyllotoxin and Its Derivatives against Metabolic Enzymes Regarding Anticancer Therapeutic Strategies." Recent Advances in Biology and Medicine 6 (2020): 1. http://dx.doi.org/10.18639/rabm.2020.1110185.

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The objective of this study was to analyze the molecular characteristics of the podophyllotoxins and its derivatives with the metabolic enzymes and regulate the designing of therapeutic mechanism against malignant cells. One such inhibitor is podophyllotoxin with anticancer activity because of the capability to stop the metabolic enzymes. In this study, we undertook the in silico analysis with respect to molecular docking podophyllotoxin and its derivatives using the Patchdock server. Moreover, drug likeness of podophyllotoxin, etoposide, and teniposide was investigated using Lipinski filter a

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Yu, Xiaoman, Zimo Ren, Paolo Coghi, and Jerome P. L. Ng. "Structural Modification of Epigallocatechin-3-gallate to (2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chroman-3-yl l-valinate in Four Steps." Molbank 2024, no. 2 (2024): M1826. http://dx.doi.org/10.3390/m1826.

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Tea is a daily drink for most people, and one of its major ingredients, epigallocatechin-3-gallate (EGCG), has been widely recognized as a potent antioxidant with diverse biological activities. However, its low stability and bioavailability hinder its further clinical applications. In this study, we designed and synthesized a novel EGCG-valine derivative 4 by replacing the gallic acid with a valine moiety in four steps. The structural elucidation of derivative 4 was performed using NMR, IR, mass, and UV spectroscopies. Additionally, the physicochemical properties of 4 were predicted by SwissAD

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