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Methylxanthines as Potential Inhibitor of SARS-CoV-2: an In Silico Approach

التفاصيل البيبلوغرافية
العنوان: Methylxanthines as Potential Inhibitor of SARS-CoV-2: an In Silico Approach
المؤلفون: Rajan Rolta, Deeksha Salaria, Bhanu Sharma, Oladoja Awofisayo, Olatomide A. Fadare, Sonum Sharma, Chirag N. Patel, Vikas Kumar, Anuradha Sourirajan, David J. Baumler, Kamal Dev
المصدر: Current pharmacology reports. 8(2)
سنة النشر: 2021
مصطلحات موضوعية: Pharmacology, Drug Discovery, Genetics, Biochemistry
الوصف: The aim of the present study was to test the binding affinity of methylxanthines (caffeine/theine, methylxanthine, theobromine, theophylline and xanthine) to three potential target proteins namely Spike protein (6LZG), main protease (6LU7) and nucleocapsid protein N-terminal RNA binding domain (6M3M) of SARS-CoV-2. Proteins and ligand were generated using AutoDock 1.5.6 software. Binding affinity of methylxanthines with SARS-CoV-2 target proteins was determined using Autodock Vina. MD simulation of the best interacting complexes was performed using GROMACS 2018.3 (in duplicate) and Desmond program version 2.0 (academic version) (in triplicate) to study the stabile interaction of protein-ligand complexes. Among the selected methylxanthines, theophylline showed the best binding affinity with all the three targets of SARS-CoV-2 (6LZG - 5.7 kcal molThe online version contains supplementary material available at 10.1007/s40495-021-00276-3.
تدمد: 2198-641X
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fbbd5b318321dc1a47a4fc025061813c
https://pubmed.ncbi.nlm.nih.gov/35281252
حقوق: OPEN
رقم الأكسشن: edsair.doi.dedup.....fbbd5b318321dc1a47a4fc025061813c
قاعدة البيانات: OpenAIRE
الوصف
تدمد:2198641X