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Journal articles on the topic 'ADMET in silico'

Author: Grafiati

Published: 4 June 2021

Last updated: 11 February 2022

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1

Oduselu, Gbolahan O., Olayinka O. Ajani, Yvonne U. Ajamma, Benedikt Brors, and Ezekiel Adebiyi. "Homology Modelling and Molecular Docking Studies of Selected Substituted Benzo[d]imidazol-1-yl)methyl)benzimidamide Scaffolds on Plasmodium falciparum Adenylosuccinate Lyase Receptor." Bioinformatics and Biology Insights 13 (January 2019): 117793221986553. http://dx.doi.org/10.1177/1177932219865533.

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Plasmodium falciparum adenylosuccinate lyase ( PfADSL) is an important enzyme in purine metabolism. Although several benzimidazole derivatives have been commercially developed into drugs, the template design as inhibitor against PfADSL has not been fully explored. This study aims to model the 3-dimensional (3D) structure of PfADSL, design and predict in silico absorption, distribution, metabolism, excretion and toxicity (ADMET) of 8 substituted benzo[ d]imidazol-1-yl)methyl)benzimidamide compounds as well as predict the potential interaction modes and binding affinities of the designed ligands

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2

Daoud, Nour El-Huda, Pobitra Borah, Pran Kishore Deb, et al. "ADMET Profiling in Drug Discovery and Development: Perspectives of In Silico, In Vitro and Integrated Approaches." Current Drug Metabolism 22, no. 7 (2021): 503–22. http://dx.doi.org/10.2174/1389200222666210705122913.

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In the drug discovery setting, undesirable ADMET properties of a pharmacophore with good predictive power obtained after a tedious drug discovery and development process may lead to late-stage attrition. The earlystage ADMET profiling has brought a new dimension to lead drug development. Although several high-throughput in vitro models are available for ADMET profiling, the in silico methods are gaining more importance because of their economic and faster prediction ability without the requirements of tedious and expensive laboratory resources. Nonetheless, in silico ADMET tools alone are not

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3

Dharani, J., and S. Ravi. "in silico ADMET Screening of Compounds Present in Cyanthillium cinereum (L.) H. Rob." Asian Journal of Chemistry 32, no. 6 (2020): 1421–26. http://dx.doi.org/10.14233/ajchem.2020.22569.

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Drug development involves assessment of absorption, distribution, metabolism, excretion and toxicity (ADMET) increasingly earlier in the discovery process. in silico ADMET studies are expected to reduce the risk of late-stage attrition of drug development and to optimize screening and testing by looking at only the promising compounds. To this end, several in silico approaches for predicting ADMET properties of compounds from their chemical structure have been developed, ranging from data-based approaches. In this study, ADMET prediction has been done for 20 compounds from the plant Cyanthilli

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4

van de Waterbeemd, Han, and Eric Gifford. "ADMET in silico modelling: towards prediction paradise?" Nature Reviews Drug Discovery 2, no. 3 (2003): 192–204. http://dx.doi.org/10.1038/nrd1032.

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5

Королева, А. Р., та П. М. Васильев. "МУЛЬТИПЛИКАТИВНАЯ ФУНКЦИЯ ПРИНАДЛЕЖНОСТИ КАК МЕТРИКА ОЦЕНКИ IN SILICO КАРДИОТОКСИЧНОСТИ ХИМИЧЕСКИХ СОЕДИНЕНИЙ". Сбор. мат. межд. науч.-практ. конф., посвященной 30-летнему юбилею Мед. института «Современная медицина новые подходы и актуальные исследования», № 1 (22 жовтня 2020): 443–48. http://dx.doi.org/10.36684/33-2020-1-443-448.

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Предложено для более точной оценки in silico показателей ADMET лекарственных веществ использовать мультипликативную функцию принадлежности. Применимость новой метрики показана на примере прогноза кардиотоксичности. На платформе Drug Bank найдены три препарата с известной кардиотоксической активностью (Амиодарон, Флуоксетин, Терфенадин) и три препарата, не проявляющие кардиотоксических свойств (Папаверин, Пиридоксин, Левофлоксацин). С помощью программы PASS и on-line ресурса ADMET-PreServ Осуществлен мультипликативный и простой консенсусный прогноз кардиотоксических свойств шести указанных рефе

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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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7

Modi, Sandeep. "Positioning ADMET in silico tools in drug discovery." Drug Discovery Today 9, no. 1 (2004): 14–15. http://dx.doi.org/10.1016/s1359-6446(04)02956-3.

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8

Xiong, Guoli, Zhenxing Wu, Jiacai Yi, et al. "ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties." Nucleic Acids Research 49, W1 (2021): W5—W14. http://dx.doi.org/10.1093/nar/gkab255.

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Abstract Because undesirable pharmacokinetics and toxicity of candidate compounds are the main reasons for the failure of drug development, it has been widely recognized that absorption, distribution, metabolism, excretion and toxicity (ADMET) should be evaluated as early as possible. In silico ADMET evaluation models have been developed as an additional tool to assist medicinal chemists in the design and optimization of leads. Here, we announced the release of ADMETlab 2.0, a completely redesigned version of the widely used AMDETlab web server for the predictions of pharmacokinetics and toxic

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9

Winiwarter, Susanne, Ernst Ahlberg, Edmund Watson, et al. "In silico ADME in drug design – enhancing the impact." ADMET and DMPK 6, no. 1 (2018): 15. http://dx.doi.org/10.5599/admet.6.1.470.

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<p>Each year the pharmaceutical industry makes thousands of compounds, many of which do not meet the desired efficacy or pharmacokinetic properties, describing the absorption, distribution, metabolism and excretion (ADME) behavior. Parameters such as lipophilicity, solubility and metabolic stability can be measured in high throughput in vitro assays. However, a compound needs to be synthesized in order to be tested. In silico models for these endpoints exist, although with varying quality. Such models can be used before synthesis and, together with a potency estimation, influence the dec

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10

Rajpurohit, Anantacharya, Nayak D. Satyanarayan, Sameer Patil, Kittappa M. Mahadevan, and Adarsha H. J. "IN VITRO ANTIOXIDANT, ANTIMICROBIAL AND ADMET STUDY OF NOVEL FURAN/BENZOFURAN C-2 COUPLED QUINOLINE HYBRIDS." International Journal of Pharmacy and Pharmaceutical Sciences 9, no. 10 (2017): 144. http://dx.doi.org/10.22159/ijpps.2017v9i11.21413.

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Objectives: Synthesis of novel 2-(benzofuran-2-yl) and 2-(furan-2-yl) quinoline-4- carboxylates and their [2-(1-benzofuran-2-yl) quinolin-4-yl] methanol, [2-(1-furan-2-yl) quinolin-4-yl] methanol and its derivatives for antioxidant, antimicrobial and ADMET study.Methods: Synthesis was carried with conventional method and the structures were confirmed by IR, 1H NMR, 13C NMR and mass spectral analysis. The antioxidant activity was performed by DPPH and H2O2 radical scavenging method. Antimicrobial investigation was established by cup plate and food poison technique. The in silico absorption, dis

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11

Bououden, Walid, and Yacine Benguerba. "Designing, Cytotoxic Evaluation, Molecular Docking and in Silico Pharmacokinetic Prediction of New Hydrocortisone Derivatives as Anti-Asthmatics Drugs." Journal of Drug Delivery and Therapeutics 10, no. 4 (2020): 8–16. http://dx.doi.org/10.22270/jddt.v10i4.4128.

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A series of new 20 corticosteroids were subjected to molecular property prediction. The Molecular, Physicochemical, and Biological properties were determined using Molinspiration Cheminformatics software. These compounds were further subjected to Toxicity Predictions using the Osiris Software. The calculated drug-related properties of the designed molecules were similar to those found in most marketed drugs. Amongst the proposed molecules, fourteen promising candidates can be considered as promising structures for the synthesis of new and more effective anti-asthmatic drugs. Result indicates t

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12

Karavadi, Balasankar, and Pooja Suresh. "IN SILICO ANALYSIS RELATED TO TIGR4 STRAIN IN STREPTOCOCCUS PNEUMONIAE." Asian Journal of Pharmaceutical and Clinical Research 11, no. 4 (2018): 96. http://dx.doi.org/10.22159/ajpcr.2018.v11i4.23731.

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Objective: Numerous current investigations are done on the efficiency of natural components to combat the invasion by Streptococcus pneumoniae – strain TIGR4; the main objective is to propose the most favorable ligand compound that could be effective to target the protein.Methods: The normal segments from the Melissa officinalis are docked against serine/threonine protein kinase (STPK) receptor. The tools and programming utilized are modeler v 9.10 for displaying the protein structure, PubChem compound database to recover the synthetic structure of the ligands. ADMET was used to know the toxic

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13

De Oliveira, David Lopes Santiago, Emanuelle Machado Marinho, Francisco Nithael Melo Lucio, Marcia Machado Marinho, Francisco Rogênio Da Silva Mendes, and Emmanuel Silva Marinho. "IN SILICO STUDIES OF SOPHORAFLAVANONE G: QUANTUM CHARACTERIZATION AND ADMET." International Journal of Research -GRANTHAALAYAH 7, no. 11 (2020): 160–79. http://dx.doi.org/10.29121/granthaalayah.v7.i11.2020.347.

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Currently, the search for new drugs with greater therapeutic potential and less side effects has been fostered by the advancement of the use of molecular modeling drugs, which in addition to supporting the full characterization of the molecule, allow simple algorithms to predict pharmacokinetic. In this context the present work aimed to perform the electronic / structural characterization, to evaluate the pharmacokinetic properties and to perform a virtual screening of the possible biological targets of Sophoraflavonone G, a promising flavonone, which presents several pharmacological propertie

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14

Moroy, Gautier, Virginie Y. Martiny, Philippe Vayer, Bruno O. Villoutreix, and Maria A. Miteva. "Toward in silico structure-based ADMET prediction in drug discovery." Drug Discovery Today 17, no. 1-2 (2012): 44–55. http://dx.doi.org/10.1016/j.drudis.2011.10.023.

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15

Kandhaswamy, Abirami, Saravanan Rangan, Irshad Ahmed, and Ks Meena Mohan. "SYNTHESIS, INSILICO DOCKING AND ADMET STUDIES OF ARYL ACETIC ACID DERIVATIVES AS PROSTAGLANDIN ENDOPEROXIDE H SYNTHASE-2 INHIBITORS." Asian Journal of Pharmaceutical and Clinical Research 10, no. 4 (2017): 68. http://dx.doi.org/10.22159/ajpcr.2017.v10i4.15287.

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Objectives: To study the inhibition of prostaglandin endoperoxide H synthase-2 (PHSH-2) for arylacetic acid derivatives. Methods: This study was performed to evaluate the anti-inflammatory activity of the synthesized arylacetic acid erivatives through molecular docking via Discovery Studio 4.0 and Schrodinger Software. ADMET study was conducted to find the assessment on genotoxicology.Results: The synthesized arylacetic acid derivatives were confirmed by nuclear magnetic resonance, liquid chromatography-mass spectrometry, and purity by high-performance liquid chromatography. The synthetic path

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16

Takomthong, Pitchayakarn, Pornthip Waiwut, Chavi Yenjai, et al. "Multi-Target Actions of Acridones from Atalantia monophylla towards Alzheimer’s Pathogenesis and Their Pharmacokinetic Properties." Pharmaceuticals 14, no. 9 (2021): 888. http://dx.doi.org/10.3390/ph14090888.

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Ten acridones isolated from Atalantia monophylla were evaluated for effects on Alzheimer’s disease pathogenesis including antioxidant effects, acetylcholinesterase (AChE) inhibition, prevention of beta-amyloid (Aβ) aggregation and neuroprotection. To understand the mechanism, the type of AChE inhibition was investigated in vitro and binding interactions between acridones and AChE or Aβ were explored in silico. Drug-likeness and ADMET parameters were predicted in silico using SwissADME and pKCSM programs, respectively. All acridones showed favorable drug-likeness and possessed multifunctional a

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17

Mahantheshappa, Santhosha S., Nayak D. Satyanarayan, Kittappa M. Mahadevan, Yogesh D. Bommegowda, and Menaka Thangaraj. "SYNTHESIS, ANTIPLASMODIAL AND ADMET STUDIES OF 4-METHYLAMINO-2-PHENYLQUINOLINE ANALOGS." International Journal of Pharmacy and Pharmaceutical Sciences 8, no. 11 (2016): 173. http://dx.doi.org/10.22159/ijpps.2016v8i11.14381.

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Objective: Synthesis, antiplasmodial and absorption, distribution, metabolism, excretion and toxicity (ADMET) studies of 4-methylamino-2-phenylquinoline analogs. Methods: The synthesis of 4-methylamino-2-phenylquinoline analogs 7(a-j) by reacting substituted 4-(chloromethyl)-2-phenylquinoline 6(a-c) with secondary amines to explore their antimalarial property against P. falciparum RKL-2 strain and in silico absorption, distribution, metabolism, excretion and toxicity (ADMET) properties using ACD/I-Lab 2.0. The synthesized structures were confirmed by IR, NMR and Mass spectral analysis.Results:

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18

Cheng, Feixiong, Weihua Li, Guixia Liu, and Yun Tang. "In Silico ADMET Prediction: Recent Advances, Current Challenges and Future Trends." Current Topics in Medicinal Chemistry 13, no. 11 (2013): 1273–89. http://dx.doi.org/10.2174/15680266113139990033.

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19

Pinheiro, Mariana S., Gil M. Viana, Bárbara de A. Abrahim Vieira, et al. "Identification, characterization and in silico ADMET prediction of Roflumilast degradation products." Journal of Pharmaceutical and Biomedical Analysis 138 (May 2017): 126–33. http://dx.doi.org/10.1016/j.jpba.2017.02.012.

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20

Taşkın, Duygu, Şeyda Şentürk, Eray Metin, et al. "Biological activities of the Ornithogalum orthophyllum and its in silico ADMET profile." Traditional Medicine Research 6, no. 6 (2021): 56. http://dx.doi.org/10.53388/tmr20210716239.

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21

Alesawy, Mohamed S., Abdallah E. Abdallah, Mohammed S. Taghour, Eslam B. Elkaeed, Ibrahim H. Eissa, and Ahmed M. Metwaly. "In Silico Studies of Some Isoflavonoids as Potential Candidates against COVID-19 Targeting Human ACE2 (hACE2) and Viral Main Protease (Mpro)." Molecules 26, no. 9 (2021): 2806. http://dx.doi.org/10.3390/molecules26092806.

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The Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused the “COVID-19” disease that has been declared by WHO as a global emergency. The pandemic, which emerged in China and widespread all over the world, has no specific treatment till now. The reported antiviral activities of isoflavonoids encouraged us to find out its in silico anti-SARS-CoV-2 activity. In this work, molecular docking studies were carried out to investigate the interaction of fifty-nine isoflavonoids against hACE2 and viral Mpro. Several other in silico studies including physicochemical properties, ADMET and t

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Mali, Suraj N., and Anima Pandey. "Molecular Modeling Studies on 2,4-Disubstituted Imidazopyridines as Anti-Malarials: Atom-Based 3D-QSAR, Molecular Docking, Virtual Screening, In-Silico ADMET and Theoretical Analysis." Journal of Computational Biophysics and Chemistry 20, no. 03 (2021): 267–82. http://dx.doi.org/10.1142/s2737416521500125.

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Malarial parasites have been reported for moderate-high resistance towards classical antimalarial agents and henceforth development of newer novel chemical entities targeting multiple targets rather than targeting single target will be a highly promising strategy in antimalarial drug discovery. Herein, we carried out molecular modeling studies on 2,4-disubstituted imidazopyridines as anti-hemozoin formation inhibitors by using Schrödinger’s molecular modeling package (2020_4). We have developed statistically robust atom-based 3D-QSAR model (training set, [Formula: see text]; test set, [Formula

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23

Khdar, Zein Alabdeen, Faten Sliman, and Mohammad Kousara. "Design and In-Silico ADMET Analysis of new Benzopyrane-derived Pim-1 Inhibitors." Research Journal of Pharmacy and Technology 12, no. 11 (2019): 5413. http://dx.doi.org/10.5958/0974-360x.2019.00939.9.

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Richarz, A. N., P. Alov, S. J. Enoch, et al. "In silico chemistry-based workflows to facilitate ADMET prediction for cosmetics-related substances." Toxicology Letters 238, no. 2 (2015): S170. http://dx.doi.org/10.1016/j.toxlet.2015.08.577.

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Kar, Supratik, and Jerzy Leszczynski. "Open access in silico tools to predict the ADMET profiling of drug candidates." Expert Opinion on Drug Discovery 15, no. 12 (2020): 1473–87. http://dx.doi.org/10.1080/17460441.2020.1798926.

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26

Azmi, Mavara, Imam Pasha Syed, and Anupama Koneru. "In Silico Docking Analysis and Admet Prediction of Thymoquinone Derivatives Against Ovarian Cancer." Oriental Journal Of Chemistry 37, no. 1 (2021): 221–28. http://dx.doi.org/10.13005/ojc/370130.

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Thymoquinone, the active constituent of Nigella sativa has been reported to have various biological activities. Due to its significance, various analogues of it have been synthesized and reported for anti-cancer activity. In the present research, we have taken the analogs of thymoquinone and performed docking study with an objective to find the binding pattern of all the molecules. Apart from this, pharmacokinetic parameters were predicted along with their toxicological parameters. From the results, the molecule Thy09 was found to have the optimized structure and further modification on this c

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27

Shah, Ashish P., and Chhagan N. Patel. "Virtual Screening of Novel Hybrid Non-Steroidal Anti-Inflammatory Drugs (NSAIDs): Exploring Multiple Targeted Cancer Therapy by an In Silico Approach." Current Cancer Therapy Reviews 16, no. 1 (2020): 70–77. http://dx.doi.org/10.2174/1573394715666190618114748.

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Background: Dual-targeting/Multi-targeting of oncoproteins by a single drug molecule represents an efficient, logical and alternative approach to drug combinations. In silico methods are useful tool for the search and design of selective multi-target agents. Objective: The objective of the present study was to design new hybrid compounds by linking the main structural unit of the NSAIDs with the benzothiazole and thiadiazole ring and to discover new hybrid NSAIDs as multi targeted anticancer agents through in silico approach. Method: Structure-based virtual screening was performed by applying

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Kalani, Komal, Dharmendra K. Yadav, Sarfaraz Alam, et al. "In-silico Studies and Wet-Lab Validation of Camptothecin Derivatives for Anti-Cancer Activity Against Liver (HepG2) and Lung (A549) Cancer Cell Lines." Current Topics in Medicinal Chemistry 21, no. 10 (2021): 908–19. http://dx.doi.org/10.2174/1568026621666210426124719.

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Bcakground: In the present study, we have explored the utility of QSAR modelling, in silico ADMET, docking, chemical semi-synthesis, and in vitro evaluation studies for the identification of active camptothecin (CPT) derivatives against cancer-targeting human liver (HepG2) and lung (A549) cancer cell lines. Methods: Two QSAR models were developed as screenings tools using the multiple linear regression (MLR) method followed by ADMET and docking studies. The regression coefficient (r2) and cross-validation regression coefficients (rCV2T) of the QSAR model for the HepG2 cell line was 0.95 and 0.

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Antoci, Vasilichia, Liliana Oniciuc, Dorina Amariucai-Mantu, et al. "Benzoquinoline Derivatives: A Straightforward and Efficient Route to Antibacterial and Antifungal Agents." Pharmaceuticals 14, no. 4 (2021): 335. http://dx.doi.org/10.3390/ph14040335.

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We report here the design, synthesis, experimental and in silico evaluation of the antibacterial and antifungal activity of some new benzo[f]quinoline derivatives. Two classes of benzo[f]quinolinium derivatives—(benzo[f]quinolinium salts (BQS) and pyrrolobenzo[f]quinolinium cycloadducts (PBQC)—were designed and obtained in two steps via a direct and facile procedure: quaternization followed by a cycloaddition reaction. The synthesized compounds were characterized by elemental and spectral analysis (FT-IR, 1H-NMR, 13C-NMR). The antimicrobial assay reveals that the BQS salts have an excellent qu

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Ali, Mohammad, Md Hasanul Karim, and Mohammed Mahbubul Matin. "Efficient Synthetic Technique, PASS Predication, and ADMET Studies of Acylated n-Octyl Glucopyranosides." Journal of Applied Science & Process Engineering 8, no. 1 (2021): 648–59. http://dx.doi.org/10.33736/jaspe.2823.2021.

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Direct dimolar pentanoylation of octyl β-D-glucopyranoside (OBG) in pyridine-chloroform solvent system furnished the corresponding 3,6-di-O-pentanoate in improved yield. The pentanoate was further converted into three 2,4-di-O-acyl esters to get novel octyl glucopyranosides. To explore medicinal probability of OBG-based esters all the synthesized compounds were subjected for in silico PASS (prediction of activity spectra for substances) predication and ADMET (absorption, distribution, metabolism, excretion, and toxicity) studies. Both the studies indicated that OBG derived carbohydrate fatty a

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Dotsenko, V. V., A. V. Bespalov, A. A. Russkikh, et al. "Reactions of Malononitrile Dimer with Isothiocyanates." Russian Journal of General Chemistry 91, no. 6 (2021): 951–65. http://dx.doi.org/10.1134/s1070363221060013.

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Abstract The reaction of 2-amino-1,1,3-tricyanopropene (malononitrile dimer) with isothiocyanates leads to 1-substituted 4,6-diamino-2-thioxo-1,2-dihydropyridine-3,5-dicarbonitriles or 4,6-diamino-2-(phenylimino)-2H-thiopyran-3,5-dicarbonitrile, depending on the conditions. Quantum-chemical modeling of the IR spectra and reaction routes for the synthesized compounds was carried out. In silico predictive analysis of potential protein targets, compliance with bioavailability criteria, and ADMET parameters was performed.

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Matin, M. M., S. A. Chowdhury, M. M. H. Bhuiyan, S. M. A. Kawsar, and M. A. Alam. "Glucopyranoside Dipentanoyl Esters: Synthesis, PASS Predication, Antimicrobial and In Silico ADMET Studies." Journal of Scientific Research 13, no. 1 (2021): 221–35. http://dx.doi.org/10.3329/jsr.v13i1.48147.

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Dimolar pentanoylation of methyl α-D-glucopyranoside using direct method furnished the 2,6-di-O-pentanoate indicating regioselectivity at C-6 and C-2 positions. To develop glucopyranoside based potential antimicrobial agents, 2,6-di-O-pentanoate was further converted into eight newer 3,4-di-O-acyl esters reasonably in good yields. Both prediction of activity spectra for substances (PASS) and in vitro antimicrobial activity test established them as better antifungals than antibacterials. PASS predication also indicated that these sugar esters (SEs) are more potent as anticarcinogenic agents tha

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Matin, M. M., S. A. Chowdhury, M. M. H. Bhuiyan, S. M. A. Kawsar, and M. A. Alam. "Glucopyranoside Dipentanoyl Esters: Synthesis, PASS Predication, Antimicrobial and In Silico ADMET Studies." Journal of Scientific Research 13, no. 1 (2021): 221–35. http://dx.doi.org/10.3329/jsr.v13i1.48147.

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Dimolar pentanoylation of methyl α-D-glucopyranoside using direct method furnished the 2,6-di-O-pentanoate indicating regioselectivity at C-6 and C-2 positions. To develop glucopyranoside based potential antimicrobial agents, 2,6-di-O-pentanoate was further converted into eight newer 3,4-di-O-acyl esters reasonably in good yields. Both prediction of activity spectra for substances (PASS) and in vitro antimicrobial activity test established them as better antifungals than antibacterials. PASS predication also indicated that these sugar esters (SEs) are more potent as anticarcinogenic agents tha

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Kavaliauskas, Povilas, Birute Grybaite, Vytautas Mickevicius, et al. "Synthesis, ADMET Properties, and In Vitro Antimicrobial and Antibiofilm Activity of 5-Nitro-2-thiophenecarbaldehyde N-((E)-(5-Nitrothienyl)methylidene)hydrazone (KTU-286) against Staphylococcus aureus with Defined Resistance Mechanisms." Antibiotics 9, no. 9 (2020): 612. http://dx.doi.org/10.3390/antibiotics9090612.

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The emergence of drug-resistant Staphylococcus aureus is responsible for high morbidity and mortality worldwide. New therapeutic options are needed to fight the increasing antimicrobial resistance among S. aureus in the clinical setting. We, therefore, characterized the in silico absorption, distribution, metabolism, elimination, and toxicity (ADMET) and in vitro antimicrobial activity of 5-nitro-2-thiophenecarbaldehyde N-((E)-(5-nitrothienyl)methylidene)hydrazone (KTU-286) against drug-resistant S. aureus strains with genetically defined resistance mechanisms. The antimicrobial activity of KT

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Kalirajan, Rajagopal, Arumugasamy Pandiselvi, Byran Gowramma, and Pandiyan Balachandran. "In-silico Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Novel Isoxazole Substituted 9-Anilinoacridines as HER2 Inhibitors Targeting Breast Cancer." Current Drug Research Reviews 11, no. 2 (2019): 118–28. http://dx.doi.org/10.2174/2589977511666190912154817.

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Background: Human Epidermal development factor Receptor-2 (HER2) is a membrane tyrosine kinase which is overexpressed and gene amplified in human breast cancers. HER2 amplification and overexpression have been linked to important tumor cell proliferation and survival pathways for 20% of instances of breast cancer. 9-aminoacridines are significant DNA-intercalating agents because of their antiproliferative properties. Objective: Some novel isoxazole substituted 9-anilinoacridines(1a-z) were designed by in-silico technique for their HER2 inhibitory activity. Docking investigations of compounds 1

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Kar, Supratik, and Sagnik Chatterjee. "In Silico Meets In Vitro Techniques in ADMET Profiling of Drug Discovery (Part I)." Current Drug Metabolism 21, no. 10 (2020): 745. http://dx.doi.org/10.2174/138920022110201126153901.

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Trivedi, Arpit. "Design and Prediction of ADMET Properties of Drugs for Measles Using In-Silico Approaches." Bioscience Biotechnology Research Communications 13, no. 2 (2020): 748–54. http://dx.doi.org/10.21786/bbrc/13.2/56.

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Lobell, Mario, Martin Hendrix, Berthold Hinzen, et al. "In Silico ADMET Traffic Lights as a Tool for the Prioritization of HTS Hits." ChemMedChem 1, no. 11 (2006): 1229–36. http://dx.doi.org/10.1002/cmdc.200600168.

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Ahmed, Hany Emary Ali, Mohamed F. Zayed, and Saleh Ihmaid. "Molecular pharmacophore selectivity studies, virtual screening, and in silico ADMET analysis of GPCR antagonists." Medicinal Chemistry Research 24, no. 9 (2015): 3537–50. http://dx.doi.org/10.1007/s00044-015-1389-6.

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Kar, Supratik, and Sagnik Chatterjee. "In Silico Meets In Vitro Techniques in ADMET Profiling of Drug Discovery (Part II)." Current Drug Metabolism 22, no. 7 (2021): 502. http://dx.doi.org/10.2174/138920022207210812124757.

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Wu, Bo, Jiao-Long Wang, Liang Li, Chun-Jie Wu, and Chong-Bo Zhao. "In-silico design of novel 4-aminoquinolinyl analogs as potential anti-malaria agents using quantitative structure– activity relationships and ADMET approach." Tropical Journal of Pharmaceutical Research 19, no. 1 (2020): 169–81. http://dx.doi.org/10.4314/tjpr.v19i1.25.

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Purpose: To design and screen for potential anti-malaria agents based on a series of 4-aminoquinolinyl analogues.Methods: Molecular fingerprint analysis was used for molecular partitioning of training and test sets. Acquired training sets were used for CoMFA and CoMSIA model construction after good alignment was achieved. Partial least squares analysis combined with external validation were used for model evaluation. Deep analysis of acquired contour maps was performed to summarize the substituent property requirements for further rational molecular design. Using the chosen models, activity pr

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Mahantheshappa, Santhosha Sangapurada, Harishkumar Shivanna, and Nayak Devappa Satyanarayan. "Synthesis, antimicrobial, antioxidant, and ADMET studies of quinoline derivatives." European Journal of Chemistry 12, no. 1 (2021): 37–44. http://dx.doi.org/10.5155/eurjchem.12.1.37-44.2038.

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The synthesis, antimicrobial, and antioxidant activities of new quinoline analogs were carried out with the aim to find possible hits/leads that can be taken up for future drug development. A series of 2-amino-N’-((2-chloroquinolin-3-yl)methylene)acetohydrazide derivatives (6a-h) have been synthesized by reacting 2-chloro-N’-((2-chloroquinolin-3-yl)methylene)acetohydrazide (5a) and N’-((6-bromo-2-chloroquinolin-3-yl)methylene)-2-chloroacetohydrazide (5b) with secondary amines (Morpholine, diethylamine, piperidine and 1-methylpiperazine). The characterization was achieved by FT-IR, 1H NMR, 13C

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Adane, Fentahun, Kaleab Asres, Wondwossen Ergete, et al. "Composition of the Essential Oil Thymus schimperi and Evaluation of Its Acute and Subacute Toxicity in Wistar Albino Rats: In Silico Toxicity Studies." Evidence-Based Complementary and Alternative Medicine 2021 (July 23, 2021): 1–17. http://dx.doi.org/10.1155/2021/5521302.

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Background. In Ethiopian traditional medicine, the aerial part of Thymus schimperi is widely used to treat diseases such as gonorrhea, cough, liver disease, kidney disease, hypertension, stomach pain, and fungal skin infections. However, there is insufficient investigation on the toxic effect of the essential oil of T. schimperi. The aim of this study was, therefore, to evaluate the acute, subacute, and in silico toxicity of Thymus schimperi essential oil in the Wistar albino rats. Method. Essential oil of the aerial part of T. schimperi extracted by hydrodistillation was analyzed by GC-MS. Th

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Kleynhans, Janke, Hendrik Gerhardus Kruger, Theunis Cloete, Jan Rijn Zeevaart, and Thomas Ebenhan. "In Silico Modelling in the Development of Novel Radiolabelled Peptide Probes." Current Medicinal Chemistry 27, no. 41 (2020): 7048–63. http://dx.doi.org/10.2174/0929867327666200504082256.

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This review describes the usefulness of in silico design approaches in the design of new radiopharmaceuticals, especially peptide-based radiotracers (including peptidomimetics). Although not part of the standard arsenal utilized during radiopharmaceutical design, the use of in silico strategies is steadily increasing in the field of radiochemistry as it contributes to a more rational and scientific approach. The development of new peptide-based radiopharmaceuticals as well as a short introduction to suitable computational approaches are provided in this review. The first section comprises a co

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SHARMA, Arun D., and Inderjeet KAUR. "Molecular docking and pharmacokinetic screening of eucalyptol (1,8 cineole) from eucalyptus essential oil against SARS-CoV-2." Notulae Scientia Biologicae 12, no. 3 (2020): 536–45. http://dx.doi.org/10.15835/nsb12210711.

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SARS-CoV-2 (COVID-19), member of corona virus family, is a positive single stranded RNA virus. Due to lack of drugs it is spreading its tentacles across the world. Being associated with cough, fever, and respiratory distress, this disease caused more than 15% mortality worldwide. Mpro/3CLpro has recently been regarded as a suitable target for drug design due to its vital role in virus replication. The current study focused on the inhibitory activity of eucalyptol (1,8 cineole), an essential oil component from eucalyptus oil, against Mpro/3CLprofrom SARS-CoV-2. Till date there is no work is und

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Sudhana, Saddala Madhu, and Pradeepkiran Jangampalli Adi. "Synthesis, Biological Evaluation and Molecular Docking Studies of Novel Di-hydropyridine Analogs as Potent Antioxidants." Current Topics in Medicinal Chemistry 19, no. 29 (2019): 2676–86. http://dx.doi.org/10.2174/1568026619666191105100959.

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Aims: The aim of this study is to synthesize, characterize and biological evaluation of 3-ethyl 5- methyl2-(2-aminoethoxy)-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate derivatives. Background: An efficient synthesis of two series of novel carbamate and sulfonamide derivatives of amlodipine, 3-ethyl 5-methyl 2-(2-aminoethoxy)-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (amlodipine) 1 were chemical synthesized process. Materials & Methods: In this process, various chloroformates 2(a-e) and sulfonyl chlorides 4(a-e) on reaction with 1 in the presence of N,N–dimethylpi

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Saddala, Madhu Sudhana, Anton Lennikov, and Hu Huang. "Discovery of Small-Molecule Activators for Glucose-6-Phosphate Dehydrogenase (G6PD) Using Machine Learning Approaches." International Journal of Molecular Sciences 21, no. 4 (2020): 1523. http://dx.doi.org/10.3390/ijms21041523.

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Glucose-6-Phosphate Dehydrogenase (G6PD) is a ubiquitous cytoplasmic enzyme converting glucose-6-phosphate into 6-phosphogluconate in the pentose phosphate pathway (PPP). The G6PD deficiency renders the inability to regenerate glutathione due to lack of Nicotine Adenosine Dinucleotide Phosphate (NADPH) and produces stress conditions that can cause oxidative injury to photoreceptors, retinal cells, and blood barrier function. In this study, we constructed pharmacophore-based models based on the complex of G6PD with compound AG1 (G6PD activator) followed by virtual screening. Fifty-three hit mol

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BENSLAMA, Ouided, Nedjwa MANSOURI, and Rabah ARHAB. "Antimalarial phytochemicals as inhibitors against COVID-19 ACE2 receptor: Computational screening." Notulae Scientia Biologicae 13, no. 2 (2021): 10835. http://dx.doi.org/10.15835/nsb13210835.

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Quinine, artemisinin, febrifugine, brusatol, chaparrin tehranolide, glaucarubin, sergeoliden, and yingzhaosu A, nine antimalarial phytochemicals, were the focus of an in-silico analysis aimed at discovering new therapeutic molecules against COVID-19 infection. The screening of these molecules included a molecular docking approach within the Angiotensin-converting enzyme-2 (ACE2) receptor. In addition, drug-likeness, ADMET analysis and pharmacophore mapping have been performed. The result of the docking process was based on the energy binding values as well as the number and type of interaction

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Kos, Jiri, Andrzej Bak, Violetta Kozik, et al. "Biological Activities and ADMET-Related Properties of Novel Set of Cinnamanilides." Molecules 25, no. 18 (2020): 4121. http://dx.doi.org/10.3390/molecules25184121.

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A series of nineteen novel ring-substituted N-arylcinnamanilides was synthesized and characterized. All investigated compounds were tested against Staphylococcus aureus as the reference strain, two clinical isolates of methicillin-resistant S. aureus (MRSA), and Mycobacterium tuberculosis. (2E)-N-[3-Fluoro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide showed even better activity (minimum inhibitory concentration (MIC) 25.9 and 12.9 µM) against MRSA isolates than the commonly used ampicillin (MIC 45.8 µM). The screening of the cell viability was performed using THP1-Blue™ NF-κB cells and, e

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Singla, Rajeev K., and Bairong Shen. "In Silico ADMET Evaluation of Natural DPP-IV Inhibitors for Rational Drug Design against Diabetes." Current Drug Metabolism 21, no. 10 (2020): 768–77. http://dx.doi.org/10.2174/1389200221999200901202945.

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Background: As a metabolic and lifestyle disorder, diabetes mellitus poses a prodigious health risk. Out of the many key targets, DPP-IV is one of the very imperative therapeutic targets for the treatment of diabetic patients. Methods: In our current study, we have done the in silico simulations of ADME-T properties for naturally originated potent DPP-IV inhibitors like quinovic acid, stigmasterol, quinovic acid-3-beta-D-glycopyranoside, zygophyloside E, and lupeol. Structural topographies associated with different pharmacokinetic properties have been systematically assessed. Results: Glycosyl

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