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Journal articles on the topic 'BIOAVAILABILITY RADAR'

Author: Grafiati

Published: 11 September 2023

Last updated: 19 July 2025

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1

ND, Nizamuddin, Roopa D, Pramodini Alla, Afshin Shams Shaik, Vamshi Kumar Achari P, and Sudhakar Reddy Kapu. "In – Silico Biological Evaluation of Anticancer Drugs - SWISS ADME." Future Journal of Pharmaceuticals and Health Sciences 4, no. 2 (2024): 39–55. http://dx.doi.org/10.26452/fjphs.v4i2.604.

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The aim of the present work is to prepare anti-cancer drugs through In – Silico Biological Evaluation using SWISS ADME. The new Swiss ADME web tool, which includes in-house expert methods like the BOILED-Egg, Ilogp, and Bioavailability Radar, provides free access to a pool of quick yet reliable predictive models for physicochemical properties, pharmacokinetics, drug-likeness, and medicinal chemistry friendliness. It is developed to predict various pharmacodynamics and pharmacokinetics properties of small molecules, helping researchers in the drug discovery and development process. Researchers

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ND, Nizamuddin. "In – Silico Biological Evaluation of Anticancer Drugs - SWISS ADME." In – Silico Biological Evaluation of Anticancer Drugs - SWISS ADME 4, no. 2 (2024): 39–55. https://doi.org/10.5281/zenodo.14651647.

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The aim of the present work is to prepare anti-cancer drugs through <em>In – Silico</em> Biological Evaluation using SWISS ADME. The new Swiss ADME web tool, which includes in-house expert methods like the BOILED-Egg, Ilogp, and Bioavailability Radar, provides free access to a pool of quick yet reliable predictive models for physicochemical properties, pharmacokinetics, drug-likeness, and medicinal chemistry friendliness. It is developed to predict various pharmacodynamics and pharmacokinetics properties of small molecules, helping researchers in the drug discovery and development p

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Ramya, S., Hema P. Manivannan, Vishnu P. Veeraraghavan, and Arul P. Francis. "In Silico Analysis of Selective Bioactive Compounds from Acronychia Pedunculata as a Potential Inhibitor of HER2 in Colorectal Cancer." Journal of Pharmacy and Bioallied Sciences 16, Suppl 2 (2024): S1281—S1286. http://dx.doi.org/10.4103/jpbs.jpbs_570_23.

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ABSTRACT Colorectal cancer (CRC) is a pervasive malignancy that stands as a prominent contributor to global cancer-related mortality. Among the numerous causative factors, the overexpression of human epidermal growth factor receptor 2 (HER2) is notably linked to CRC progression. Acronychia (A.) pedunculata has a longstanding history in folk medicine due to its multifaceted medicinal attributes. This study aimed to assess the potential of specific bioactive compounds derived from A. pedunculata for their inhibition of HER2 in CRC, utilizing in silico analysis. The compounds were systematically

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Singh, Arvinder Pal, Ankush Goyal, and Navjot Singh Sethi. "In-silico drug likeness predictions of novel 9-benzyl-6-(furan-2-yl)-2-(N,N dimethylamino)- 9H-purine compound." YMER Digital 21, no. 08 (2022): 305–20. http://dx.doi.org/10.37896/ymer21.08/26.

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In silico studies, are increasing now-a-days, as through computer mechanics, screening of novel compounds based upon their physicochemical properties is important to reduce the cost of synthesizing novel medicinal compounds. In silico studies by network analysis and throughout screening helps to know and calculate biological activity of medicinal compounds. Novel 9- benzylpurine derivatives synthesized previously are used to study its structure and bioavailability radar, physicochemical properties, lipophilicity, solubility, pharmacokinetics, drug likeness and medicinal chemistry properties. T

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Lee, Dylan E., Linda Serrano, Estela Martinez-Escala, et al. "Hypomagnesemia and exposure to romidepsin: A Research on Adverse Drug events and Reports (RADAR) project." Journal of Clinical Oncology 35, no. 15_suppl (2017): e14072-e14072. http://dx.doi.org/10.1200/jco.2017.35.15_suppl.e14072.

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e14072 Background: Romidepsin (R) is indicated for cutaneous T-cell lymphoma (CTCL) and peripheral T-cell lymphoma. Hypomagnesemia (HM) is common in these patients and is also listed in the Full Prescribing Information (FPI) for R. Moreover, since cardiac arrhythmias are associated with HM, patients exposed to R may be at higher risk. This study assessed whether HM was causally related to R exposure and to what extent magnesium (M) supplementation was undertaken in those with HM. Methods: We searched a large, U.S. patient data repository to detect all patients (aged 20-94 years) exposed to R (

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Sardar, Haseeba, Usman Shareef, and Haroon Khan. "Molecular Docking & In Silico ADME Analysis of 5-O-Methyl-11-O-Acetylalkannin." Phytopharmacological Communications 4, no. 01 (2024): 17–28. https://doi.org/10.55627/ppc.004.001.0523.

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In the early phases of drug development, prediction of pharmacokinetic parameters including absorption, distribution, metabolism, and elimination (ADME), before synthesis may be helpful in the selection of candidates with less significant pharmacokinetic profiles. 5-O-methyl-11-O-acetylalkannin (MAA) is naphthoquinone isolated from the roots of Alkanna genus, Alkanna cappadocica. The aim of the present study is to predict the in silico ADME study of MAA using web tool called SwissADME. The 2D structure of the compound was drawn on Chemdraw Ultra version 8.0. The colored zone represents the opt

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Karakuş, Nihat. "Theoretical Investigations on Phytochemicals: Physical Chemistry, FMO, MEP, Lipophilicity, Water Solubility, Drug-likeness, and Bioavailability." Cumhuriyet Science Journal 45, no. 2 (2024): 282–90. http://dx.doi.org/10.17776/csj.1403956.

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Naturally-existing chemicals especially phytochemicals have been commonly used for medicinal purposes in terms of both traditional and contemporary respects. Allyl isothiocyanate structure exhibits antimicrobial and anticancer activity, whereas the allitridin, as one of the main components of the garlic, showed antifungal, antitumor, and antioxidant activity. Arabinose and galactose as monosaccharides also play a main role in drug-design research to facilitate drug delivery to target cells and regulate insulin resistance, respectively. Herein, the 3-isothiocyanatoprop-1-ene (Allyl isothiocyana

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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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Fathallah, Noha, Mona El Deeb, Amany A. Rabea, et al. "Ultra-Performance Liquid Chromatography Coupled with Mass Metabolic Profiling of Ammi majus Roots as Waste Product with Isolation and Assessment of Oral Mucosal Toxicity of Its Psoralen Component Xanthotoxin." Metabolites 13, no. 10 (2023): 1044. http://dx.doi.org/10.3390/metabo13101044.

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Ammi majus, a well-established member of the Umbelliferae (Apiaceae) family, is endogenous to Egypt. The main parts of this plant that are used are the fruits, which contain coumarins and flavonoids as major active constituents. The roots are usually considered by-products that are discarded and not fed to cattle because of coumarins’ potential toxicity. The goal of this study was to ensure the sustainability of the plant, investigate the active metabolites present in the roots using UPLC/MS-MS, isolate and elucidate the major coumarin Xanthotoxin, and predict its oral bioavailability and its

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Gupta, Aaryan, Arpita Roy, Soumya Pandit, Neha Pandey, and Sarvesh Rustagi. "Evaluation of Bioactive Compounds Obtained from Ginkgo Biloba Against Crystal Structure of Myelin Oligodendrocyte Glycoprotein (MOG)." OBM Neurobiology 07, no. 04 (2023): 1–34. http://dx.doi.org/10.21926/obm.neurobiol.2304186.

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Multiple Sclerosis (MS) spreads rapidly across the globe, causing almost 2.8 million cases worldwide. Many drugs and inhibitors, such as dronabinol and nabilone, have been used to treat MS, but there is no effective treatment for MS till now as these medications can cause severe side effects. So, we tested different compounds from <em>Ginkgo biloba</em> to inhibit the symptoms caused by MS as an herbal treatment. We targeted the Crystal structure of Myelin Oligodendrocyte Glycoprotein as it has shown some excellent results in experimental labs. In this article, the binding interact

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Mishra, Shweta, and Rashmi Dahima. "IN VITRO ADME STUDIES OF TUG-891, A GPR-120 INHIBITOR USING SWISS ADME PREDICTOR." Journal of Drug Delivery and Therapeutics 9, no. 2-s (2019): 366–69. http://dx.doi.org/10.22270/jddt.v9i2-s.2710.

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Predicting the absorption, distribution, metabolism and elimination (ADME) profile of drug candidates before their synthesis, in the early stage of drug discovery, could help in selecting candidates with the less critical ADME profile. In vivo ADME assessment is found to be costly, time consuming and involve the lives of animals, so the in vitro ADME analysis is better, cheaper and provides accurate results quickly. TUG-891 is a GPR-120 inhibitor under clinical trials. The aim of the present study is to predict the in vitro ADME studies of TUG-891, to know the expected outcome of the clinical

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Ahmedova, Nigar E. "1,3,5-TRIAZINE DERIVATIVES SYNTHESIS AND POTENTIAL BIOLOGICAL TARGETS PREDICTION AND ADME PROFILING." New Materials, Compounds and Applications 9, no. 1 (2025): 142–53. https://doi.org/10.62476/nmca.91142.

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In order to synthesize TAP complexes, the reactions of metal-activated nitriles obtained from their reactions with metals were carried out with ammonia. The reaction of N,N-dimethylsianamide with Zn(CH3COO)2 resulted in the formation of the corresponding bis-(2,4-bis-(N,N-dimethylamino)-1,3,5-triazapentadienato Zn(II)) complex, which was confirmed by mass spectrometry analysis. Continuing the research in this direction, reactions were carried out with other derivatives of acetonitrile, CHBr2CN and CCl3CN, leading to the formation of a new product. Specifically, dissolving the reaction product

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Zagórska, Agnieszka, Paweł Żmudzki, Paulina Janiszewska, and Maria Walczak. "Physicochemical and Pharmacokinetic Properties of New Dual-Acting Compounds for the Treatment of Mental Disorders." Proceedings 22, no. 1 (2019): 50. http://dx.doi.org/10.3390/proceedings2019022050.

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Abstract: Physicochemical and pharmacokinetic properties of compounds marked with acronyms PQA-AZ-4 and PQA-AZ-6 were studied using experimental methods. Selected compounds (dual-active effective inhibitors of phosphodiesterase (PDE) 10A and serotonin 5-HT1A and 5-HT7 receptor ligands) in prescreening pharmacological studies revealed antipsychotic-like, antidepressant-like, and anxiolytic activities. The liquid chromatographic–tandem mass spectrometric method with electrospray ionization (LC/ESI-MS/MS) system was calibrated and validated for lipophilicity studies. Lipophilicity was assessed fr

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Borysenko, N. M., I. V. Bushuyeva, V. V. Parchenko, et al. "In silico study of biological activity of 2-[5-(furan-2-yl)-4-phenyl-4n-1,2,4-triazol-3-ylthio]-1-(4-chlorophenylethanone)." Ukrainian Journal of Military Medicine 6, no. 2 (2025): 135–45. https://doi.org/10.46847/ujmm.2025.2(6)-135.

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Introduction. In modern conditions, where military conflicts are accompanied by significant psychological and physical stress on participants, the development of effective antiepileptic drugs has become one of the key challenges in medicine. This issue is particularly relevant due to the increasing number of cases of traumatic brain injuries, concussions, and other stress-related damages that can provoke convulsive states. In this context, derivatives of 1,2,4-triazole, which possess a broad spectrum of biological activity, including anticonvulsant effects, appear promising for the creation of

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Islamoğlu, Fatih. "Molecular docking, bioactivity, adme, toxicity risks, and quantum mechanical parameters of some 1,2-dihydroquinoline derivatives were calculated theoretically for investigation of its use as a pharmaceutical active ingredient in the treatment of multiple sclerosis (MS)." Prospects in Pharmaceutical Sciences 22, no. 4 (2024): 168–87. https://doi.org/10.56782/pps.261.

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In this study, some 1,2-dihydroquinoline derivatives, which have not been synthesized before, were designed, and their usability in the treatment of multiple sclerosis (MS) was investigated. Firstly, a docking study was conducted between the designed molecules and the target proteins (3PP4, 6OBD, 7YXA, and 7TD4) that interact with drugs (International Nonproprietary Name (INN): Ocrelizumab, Alemtuzumab, and Siponimod) used in the treatment of MS. ADME (absorption, distribution, metabolism, and excretion) properties (Boiled Egg graph, bioavailability radar, physicochemical properties, lipophili

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Sharma, Divya, Anita Rani Gill, Poonam Bansal, et al. "Targeting NSP-13 protein of SARS CoV-2 with selected natural compounds: An in-silico approach." Journal of Applied and Natural Science 16, no. 2 (2024): 865–73. http://dx.doi.org/10.31018/jans.v16i2.5647.

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SARS-CoV-2 swiftly spread in Wuhan, China, leading to a pandemic crisis worldwide. Genome sequence analysis of this virus revealed a close analogy with its closely related strains, SARS-COV and MERS-COV. In the case of SARS-CoV-2, Nonstructural protein 13 (NSP13), also known as helicase, has been identified as a target for reducing the severity of infection due to its high sequence conservation and essential role in viral replication. NSP13 helicase structure in SARS-CoV-2 differs only by one amino acid from the SARS-CoV helicase structure. Targeting NSP13 with natural compounds holds signific

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Alkahtani, Hamad M., Abdulrahman A. Almehizia, Mohamed A. Al-Omar, et al. "In Vitro Evaluation and Bioinformatics Analysis of Schiff Bases Bearing Pyrazole Scaffold as Bioactive Agents: Antioxidant, Anti-Diabetic, Anti-Alzheimer, and Anti-Arthritic." Molecules 28, no. 20 (2023): 7125. http://dx.doi.org/10.3390/molecules28207125.

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In continuation of our research programs for the discovery, production, and development of the pharmacological activities of molecules for various disease treatments, Schiff bases and pyrazole scaffold have a broad spectrum of activities in biological applications. In this context, this manuscript aims to evaluate and study Schiff base–pyrazole molecules as a new class of antioxidant (total antioxidant capacity, iron-reducing power, scavenging activity against DPPH, and ABTS radicals), anti-diabetic (α-amylase% inhibition), anti-Alzheimer’s (acetylcholinesterase% inhibition), and anti-arthriti

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Olczak, Andrzej, Jarosław Sukiennik, Beata Olszewska, Monika Stefaniak, Krzysztof Walczyński, and Małgorzata Szczesio. "Structures 4-n-propyl Piperazines as Non-Imidazole Histamine H3 Antagonists." Materials 14, no. 22 (2021): 7094. http://dx.doi.org/10.3390/ma14227094.

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Seven new low-temperature structures of 4-n-propylpiperazine derivatives, potential H3 receptor antagonists, have been determined by X-ray crystallography, with the following symmetry and unit cell parameters: 2-(4-propyl-piperazin-1-yl)oxazolo[4,5-c]pyridine (compound 1), P-1, 5.9496 Å, 12.4570 Å, 12.8656 Å, 112.445°, 95.687°, 103.040°; 2-(4-propyl-piperazin-1-yl)thia-zolo[4,5-c]pyridine (compound 2), I2/a, 22.2087 Å, 7.5519 Å, 19.9225 Å, β = 92.368°; 2-(4-propyl-piperazin-1-yl)oxazolo[5,4-c]pyridine (compound 3), C2/c, 51.1351 Å, 9.36026 Å, 7.19352 Å, β = 93.882°; 2-(4-propyl-piperazin-1-yl)

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Yousuf, Maria. "Advances in In-Silico based Predictive In-Vivo Profiling of Novel Potent β-Glucuronidase Inhibitors". Current Cancer Drug Targets 19, № 11 (2019): 906–18. http://dx.doi.org/10.2174/1568009619666190320102238.

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Background: Intestinal β-glucuronidase enzyme has a significant importance in colorectal carcinogenesis. Specific inhibition of the enzyme helps prevent immune reactivation of the glucuronide- carcinogens, thus protecting the intestine from ROS (Reactive Oxidative Species) mediatedcarcinogenesis. Objective: Advancement in In-silico based techniques has provided a broad range of studies to carry out the drug design and development process smoothly using SwissADME and BOILED-Egg tools. Methods: In our designed case study, we used SwissADME and BOILED-Egg predictive computational tools to estimat

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Albu, Cristina-Crenguța, Maria-Angelica Bencze, Anca-Oana Dragomirescu, et al. "Folic Acid and Its Role in Oral Health: A Narrative Review." Processes 11, no. 7 (2023): 1994. http://dx.doi.org/10.3390/pr11071994.

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Vitamins, exogenous organic compounds that play a vital role in metabolic reactions, and fundamental powerful antioxidants with a crucial role in the genetic transcription process, are considered essential nutritional factors. Folic acid (FA), also known as folate, or Vitamin B9, plays an indispensable role in various intracellular reactions, being the main pawn, with a strong impact on medical and dental science. The aim of this paper mainly focuses on presenting the latest and most advanced aspects related to the following topics: (1) the resonance that FA, and more specifically FA deficienc

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Qaisar, Mahnoor, Shabbir Muhammad, Javed Iqbal, et al. "Identification of Marine Fungi-Based Antiviral Agents as Potential Inhibitors of SARS-CoV-2 by Molecular Docking, ADMET and Molecular Dynamic Study." Journal of Computational Biophysics and Chemistry 21, no. 02 (2022): 139–53. http://dx.doi.org/10.1142/s2737416522500065.

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The ongoing eruption of the COVID-19 pandemic instigated by severe-acute-respiratory-syndrome-coronavirus 2 (SARS-CoV-2) has produce enormous damage to the world. The need of the hour is to stop this pandemic by inhibiting the main protease (MPro) of SARS-CoV-2, which is primarily involved in viral replication. Our study aims to find potential inhibitors for MPro by docking marine fungi-based 90 antiviral compounds against SARS-CoV-2. Among these, 11 antiviral compounds (obeying Lipinski RO5) are selected from 90 docked antiviral compounds on the basis of binding energy range ([Formula: see te

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Novianty, Riryn. "ANALISIS FARMAKOKINETIK, TOKSISITAS DAN DRUG-LIKENESS LIMA SENYAWA AKTIF BIJI PINANG SEBAGAI ANTIDEPRESAN SECARA IN SILICO." JURNAL INOVASI PENDIDIKAN DAN SAINS 4, no. 1 (2023): 61–66. http://dx.doi.org/10.51673/jips.v4i1.1511.

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Penelitian ini bertujuan untuk menskrining potensi lima senyawa aktif biji pinang L-phenylalanine, protocatechuic acid, okanin, nicotinic acid, L-tyrosine sebagai antidepresan melalui analisis farmakokinetik dan analisis drug likeness menggunakan aplikasi onlineSwissADME, kemudian prediksi toksisitas dan penetrasi otak melalui hasil 2D radar bioavailabilitas menggunakan aplikasi online ADMETLab. Senyawa yang memenuhi semua parameter adalah L-phenylalanine dan L-tyrosine dengan hasil high GI absorption, no P-gp inhibitor, no CYP1A2 inhibitor, no CYP2D6 inhibitor, yes BBB permeant dan memiliki n

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Mosula, L. M., Y. V. Olishchuk, and V. S. Mosula. "IN SILICO STUDIES OF PHYSICOCHEMICAL AND PHARMACOKINETIC PARAMETERS OF A SERIES OF 5-ISATINYLIDENE-SUBSTITUTED DERIVATIVES OF N-(4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)-2-(2-OXOBENZO[d]THIAZOL-3(2H)-YL)ACETAMIDE." Medical Science of Ukraine (MSU) 21, no. 1 (2025): 94–101. https://doi.org/10.32345/2664-4738.1.2025.12.

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Background. A 'rational' approach to Drug Design involves virtual screening of compounds at an early stage to identify hit compounds and filter out unpromising molecules. The known potential of thiazolidine and benzothiazole scaffolds and the confirmed biological activity of their derivatives prompted us to search for 'drug-like' compounds. Aim: Primary screening and evaluation of the physicochemical and pharmacokinetic parameters of molecules using an online service. Materials and methods. Materials: 5-isatinylidene-substituted derivatives of N- (4-oxo-2-thioxothiazolidin-3-yl)-2-(2-oxobenzo[

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Yousuf, Maria, Abel M. Maharramov, Namiq G. Shikhaliyev, et al. "Biological New Targets Prediction & ADME Pharmacokinetics Profiling of Newly Synthesized E / Z Isomers of Methyl 2-phenyl-2-(2-phenylhydrazono) Acetate Derivatives." Journal of Modern Biology and Drug Discovery, March 21, 2024. http://dx.doi.org/10.53964/jmbdd.2024001.

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Objective: In order to predict the pharmacokinetic properties, and new potential biological targets, biological targets prediction, and absorption, distribution, metabolism and excretion (ADME) profiling of newly synthesized Entgegen / Zusammen (E / Z isomers) of Methyl 2-phenyl-2-(2-phenylhydrazono) acetate derivatives were carried out. Methods: The prediction of new biological targets, pharmacokinetic properties, membrane permeability, and bioavailability radar properties were carried out by using Swiss Targets Prediction and Swiss ADME tools, respectively. Results: All the eight screened co

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Novianty, Riryn. "Analisis interaksi senyawa guvakolin dan homoarekolin terhadap MAO-A secara in silico." Photon: Jurnal Sain dan Kesehatan 13, no. 1 (2023). http://dx.doi.org/10.37859/jp.v13i1.5042.

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This study was aimed to conduct the inhibitory activity of the MAO-A enzyme (PDB ID: 2Z5Y) by the active compounds of Areca catechu L. The method used is in silico approach using AutoDock Vina, PyMol, and Discovery Studio (DSV). The prediction of pharmacokinetic properties and drug-likeness used the Swiss-ADME online website. The docking results exhibited guvacoline has a binding free energy value of -5.9 kcal / mol compared to homoarecoline (-5.4 kcal / mol), and positive control (-5.7 kcal / mol). Guvacoline compounds have a hydrogen bond in the active site of the enzyme. Areca nut compounds

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Yousuf, Maria, Sidra Rafiq, Urooj Ishrat, et al. "Potential Biological Targets Prediction, ADME Profiling, & Molecular Docking studies of Novel Steroidal Products from Cunninghamella Blakesleana." Medicinal Chemistry 17 (June 8, 2021). http://dx.doi.org/10.2174/1573406417666210608143128.

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Background: New potential biological targets prediction through inverse molecular docking technique is an another smart strategy to forecast the possibility of compounds being biologically active against various target receptors. Objectives: In this case of designed study, we screened our recently obtained novel acetylinic steroidal biotransformed products [(1) 8-β-methyl-14-α-hydroxy∆4tibolone (2) 9-α-Hydroxy∆4 tibolone (3) 8-β-methyl-11-β-hydroxy∆4tibolone (4) 6-β-hydroxy∆4tibolone, (5) 6-β-9-α-dihydroxy∆4tibolone (6) 7-β-hydroxy∆4tibolone) ] from fungi Cunninghemella Blakesleana to predict

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Haseeba Sardar. "Drug like potential of Daidzein using SwissADME prediction: In silico Approaches." PHYTONutrients, November 28, 2023, 01–07. http://dx.doi.org/10.62368/pn.vi.18.

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In the early stages of drug development, predicting the drug candidates' absorption, distribution, metabolism, and elimination (ADME) profiles prior to their synthesis may help in the selection of potential candidates. Since in-vivo ADME assessment is proven to be expensive, time-consuming, and involved animal studies, in-vitro ADME analysis is preferable since it is better, less expensive, and gives accurate data more rapidly. Daidzein, also known as 7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, is a nonsteroidal phytoestrogen that occurs naturally. The aim of the present study is to p

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Rathore, Maheshwar. "COMPUTATIONAL RESEARCH OF NOVEL CURCUMIN-METAL COMPLEX." TMP Universal Journal of Advances in Pharmaceutical Sciences 1, no. 2 (2025). https://doi.org/10.69557/63z77b12.

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The present study aims to explore the computational pharmacokinetic and toxicological profile of a novel curcumin-metal complex using advanced in-silico tools. The ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) characteristics of the complex were evaluated using the SwissADME online platform. Key drug-likeness features such as lipophilicity, molecular size, polarity, solubility, saturation, and molecular flexibility were predicted using the bioavailability radar. The BOILED-Egg model further provided insights into gastrointestinal absorption, blood-brain barrier permeabi

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-, Habitha Sri, and Faiqa Naveen -. "Pharmacological Analysis of Piper Longum for its Anti-cancer Potential Using Molecular Docking and In Silico Studies." International Journal For Multidisciplinary Research 6, no. 2 (2024). http://dx.doi.org/10.36948/ijfmr.2024.v06i02.14536.

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Molecular docking has been the main focus of an increasing number of computational research in medicinal chemistry, which has made the technology seem promising for computer-aided drug design. Angiogenesis is significantly influenced by platelet-derived growth factors (PDGFs) and their tyrosine kinase receptors (PDGFRs), which have been linked to the pathophysiology of several tumor forms. PDGF can induce autocrine stimulation of cancerous cells, over stimulation of PDGFRs, or angiogenesis inside the tumor cells to promote tumor growth. These processes may offer potential targets for therapy.

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Gao, Xiaopeng, and Kai Zhang. "Enhancing Iron and Zinc Uptake in Spring Wheat Through Commercial Arbuscular Mycorrhizal Fungi Inoculation under Different Soil Phosphorus Addition Levels." Canadian Journal of Soil Science, October 22, 2024. http://dx.doi.org/10.1139/cjss-2024-0049.

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Improving the concentrations and bioavailability of micronutrients, especially iron (Fe) and zinc (Zn), in crop grains is important to alleviate their deficiencies in humans. Inoculating crops with arbuscular mycorrhizal fungi (AMF) can potentially enhance soil nutrient supply and crop yield, but the effectiveness is influenced by soil factors, particularly soil phosphorus (P) availability. A greenhouse pot experiment was conducted to evaluate the effect of a commercial AMF product on spring wheat (Triticum aestivum L.) yield and grain concentrations of Zn and Fe under different soil P additio

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Marzouk, Mona M., Alia Y. Ragheb, Elham M. Youssef, et al. "Isoflavone-Rich Extract of Trifolium resupinatum: Anti-obesity Attributes with In Silico Investigation of Its Constituents." Revista Brasileira de Farmacognosia, January 2, 2024. http://dx.doi.org/10.1007/s43450-023-00501-8.

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AbstractTrifolium resupinatum L., Fabaceae, aqueous methanol leaf extract was selected to mitigate some obesity-associated risk factors to validate the possibility of further developing herbal drugs. Chromatography and spectrophotometric techniques verified 14 phenolics, five of which were first isolated from the plant and identified as 6''-O-acetyl ononin, genistin, daidzin, sissotrin, and astragalin. Further phytochemical characterization was performed via liquid chromatography-electrospray ionization-mass spectrometry assisted by a spectral similarity molecular network. In total, 81 metabol

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Iqbal, Shabnoor, and Motlalepula Matsabisa. "In silico investigation of cannabinoids from Cannabis sativa leaves as a potential anticancer drug to inhibit MAPK-ERK signaling pathway and EMT induction." In Silico Pharmacology 12, no. 1 (2024). http://dx.doi.org/10.1007/s40203-024-00213-4.

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AbstractGenes related to MAPK-ERK signaling pathways, and epithelial-mesenchymal transition induction is evolutionarily conserved and has crucial roles in the regulation of important cellular processes, including cell proliferation. In this study, six cannabinoids from Cannabis sativa were docked with MAPK-ERK signaling pathways to identify their possible binding interactions. The results showed that all the cannabinoids have good binding affinities with the target proteins. The best binding affinities were MEK- tetrahydrocannabinol (– 8.8 kcal/mol) and P13k-cannabinol (– 8.5 kcal/mol). The ro

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Ali, Alaa M., Mohamed A. Khalaf, Bhoomendra A. Bhongade, Khalid B. Selim, and Amany S. Mostafa. "Exploration of antiproliferative potential of modified triazole–benzohydrazone scaffold: Multitarget approach." Archiv der Pharmazie, November 9, 2023. http://dx.doi.org/10.1002/ardp.202300383.

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AbstractA novel series of triazole–benzohydrazone hybrids was efficiently designed and synthesized as antiproliferative agents, targeting different kinases. All compounds were screened via the National Cancer Institute (NCI) against 60 cancer cell lines, where compounds 16, 17, and 18 exhibited growth inhibition percent (GI%) of various leukemia subpanels with values of 70.33%, 64.13%, and 76.03%, respectively. Compound 18 showed broad‐spectrum antiproliferative efficacy toward most cancer cells, with outstanding potency regarding melanoma (MALME‐3M GI% = 101.82%) and breast cancer cell lines

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Velayutham, Naveen Kumar, Tamilanban Thamaraikani, Shadma Wahab, et al. "Stylopine: A potential natural metabolite to activate vascular endothelial growth factor receptor 2 (VEGFR2) in osteosarcoma therapy." Frontiers in Pharmacology 14 (March 28, 2023). http://dx.doi.org/10.3389/fphar.2023.1150270.

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Vascular endothelial growth factor (VEGF) signals cell survival, cell migration, osteogenesis, cell proliferation, angiogenesis, and vascular permeability by binding to VEGF receptor 2 (VEGFR-2). Osteosarcoma is the most common primary bone cancer, majorly affects young adults. Activation of VEGFR-2 signaling is a therapeutic target for osteosarcoma. The present study aimed to evaluate the potency of stylopine in regulation of the VEGFR-2 signaling pathway and its anti-tumour effect human MG-63 osteosarcoma cells. The in silico study on benzylisoquinoline alkaloids was carried out for analyzin

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D. R., Sherin, Linda S. R., and Akhila A. "Exploring Gingerol Substructures as Potential SARS‐CoV‐2 RBD Inhibitors: An Integrated Machine Learning and In Silico Approach." ChemistrySelect 10, no. 15 (2025). https://doi.org/10.1002/slct.202405530.

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AbstractThe ongoing COVID‐19 pandemic has underscored the urgent need for effective antiviral therapies. This study presents a novel approach that integrates machine learning (ML) and in silico techniques to identify potential inhibitors targeting the receptor‐binding domain (RBD) of SARS‐CoV‐2. A Random Forest (RF) regression model achieved an R2 value of 0.82, accurately predicting Vina scores for 988 gingerol substructures. Subsequent virtual screening using PyRx identified 14 promising candidates with docking scores lower than that of the reference compound, arbidol. Pharmacokinetic analys

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Sayed, Gehad H. El, Mohamed Fadel, Rasha Fouad, Hend M. Ahmed, and Ahmed A. Hamed. "Improving natural red pigment production by Streptomyces phaeolivaceus strain GH27 for functionalization of textiles with in silico ADME prediction." BMC Microbiology 25, no. 1 (2025). https://doi.org/10.1186/s12866-024-03697-4.

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Abstract The red pigment was recovered from the S. phaeolivaceus GH27 isolate, which was molecularly identified using 16S rRNA gene sequencing and submitted to GenBank as OQ145635.1. The ideal growth conditions included 1% (w/v) starch, diammonium citrate, dibasic sodium phosphate, 5% (v/v) inoculum, pH 8, a rotation speed of 150 rpm, a temperature of 37 °C, and an incubation period of 9 days. Using ethanol as a solvent, the red pigment was effectively recovered. Data indicates that pigment content remained steady at 40 and 50 °C. Heating the pigment extract to 60, 70, 80, 90, and 100 °C for o

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Llanes, Luana C., Isabelle Kuehlewein, Igor V. de França, Luana Veiga da Silva, and José W. da Cruz Jr. "Anticholinesterase agents for Alzheimer's Disease treatment: an updated overview." Current Medicinal Chemistry 29 (August 3, 2022). http://dx.doi.org/10.2174/0929867329666220803113411.

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Background: Alzheimer's disease (AD) is a progressive neurodegenerative disease that compromises the cognitive system and causes dementia. In general, AD affects people over 65 years old, which implies a social impact if we consider future projections, due to the increase in life expectancy. The drugs currently marketed only slow the progression of the disease. In this sense, the search for new drugs is a relevant topic in medicinal chemistry. The therapeutic strategy adopted herein is the cholinergic hypothesis, for which acetylcholinesterase enzyme (AChE) inhibitors constitute the main treat

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Nayila, Iffat, Sumaira Sharif, Riaz Ullah, et al. "Molecular docking and dynamics simulations of bioactive terpenes from Catharanthus roseus essential oil targeting breast cancer." Open Chemistry 23, no. 1 (2025). https://doi.org/10.1515/chem-2025-0169.

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Abstract Background Medicinal plants have been used against diseases due to their protective and curative role since undocumented history. Approximately 50% of anticancer drugs are based on phytoconstituents of medicinal plants. Many bioactive substances with diverse pharmacological activities identified from Catharanthus roseus medicinal plant are actively used against cancer. Aim The aim of this study is to identify and analyze the potential of terpenes as natural inhibitors of breast cancer targeted receptors, which are required for identification of new compounds with enhanced specificity

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Ansari, Jamal Akhtar, Mohammad Kaleem Ahmad, Nishat Fatima, et al. "Chemical characterization, in-silico evaluation and molecular docking analysis of antiproliferative compounds isolated from bark of Anthocephalus cadamba Miq." Anti-Cancer Agents in Medicinal Chemistry 22 (February 4, 2022). http://dx.doi.org/10.2174/1871520622666220204123348.

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Aim: The aim of the present study was to isolate and characterise chemical compounds from Anthocephalus cadamba Miq. bark and evaluate their anticancer activity by in silico, molecular docking and in vitro studies. Background: Anthocephalus cadamba is a traditionally used Indian medicinal plant. The anticancer and phytochemical investigations of this plant bark remain unexplored except only with few studies. Objectives: The objective of the study was to evaluate antiproliferative activity of extract and fractions against breast cancer and prostate cancer cell lines. Isolation and characterisat

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"Bioactive Compound of Sungkai Leaves (Peronema canescens Jack) As Natural Inhibitor of Beta-Lactamase: In Silico Study." Biointerface Research in Applied Chemistry 15, no. 3 (2025): 36. https://doi.org/10.33263/briac153.036.

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Bacterial diseases have become a difficult challenge to the world's health, capable of causing a wide variety of infections that can lead to severe health complications and even death. The main method used to treat bacterial infections is generally antibiotics. Still, many bacteria have developed mechanisms to counteract the effects of existing antibiotics, making effective treatment of bacterial infections increasingly difficult. One common resistance is resistance to commercial beta-lactam. To counter this challenge, the development of alternative treatments for bacterial infections has begu

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