Journal ArticleDOI
Structure-based screening and validation of bioactive compounds as Zika virus methyltransferase (MTase) inhibitors through first-principle density functional theory, classical molecular simulation and QM/MM affinity estimation
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TLDR
A new drug molecule, having strong interactions on the active site of MTase, is suggested for the antiviral drug development against ZIKV infection.Abstract:
Recent Zika virus (ZIKV) outbreak and association with human diseases such as neurological disorders have raised global health concerns. However, in the absence of an approved anti-ZIKV drug has ge...read more
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Computational insights into tetracyclines as inhibitors against SARS-CoV-2 Mpro via combinatorial molecular simulation calculations.
TL;DR: Combinatorial computational approaches to identify the potential inhibitor from known drugs could be applied against risen COVID-19 pandemic by selecting doxycycline and minocycline as potent inhibitor against SARS-CoV-2 Mpro which can used in combinational therapy against Sars-Cov-2 infection.
Journal Article
Zika Virus NS5 Protein Potential Inhibitors: An Enhanced in silico Approach in Drug Discovery
TL;DR: In this article, an optimized and proven screening technique was used in the discovery of two potential small molecule inhibitors of ZIKV Methyltransferase and RNA dependent RNA polymerase.
Journal ArticleDOI
SARS-CoV-2 Mpro inhibitors: identification of anti-SARS-CoV-2 Mpro compounds from FDA approved drugs
Shiv Bharadwaj,Esam I. Azhar,Mohammad Amjad Kamal,Leena H. Bajrai,Amit Dubey,Kanupriya Jha,Umesh Yadava,Sang Gu Kang,Vivek Dhar Dwivedi +8 more
TL;DR: Comparison molecular simulation and interaction profiling of the screened drugs with SARS-CoV-2 Mpro revealed R428, Teniposide, and Setileuton with stronger stability and affinity than other drugs and N3 inhibitor; and hence, these drugs are advocated for further validation using in vitro enzyme inhibition and in vivo studies against Sars-Cov-2 infection.
Journal ArticleDOI
De novo design of novel protease inhibitor candidates in the treatment of SARS-CoV-2 using deep learning, docking, and molecular dynamic simulations.
TL;DR: In this article, the authors used an LSTM generative network via transfer learning to identify the four best candidates capable of inhibiting the main proteases in SARS-CoV-2.
Journal ArticleDOI
A multi-targeted approach to identify potential flavonoids against three targets in the SARS-CoV-2 life cycle
Saurabh Kumar,Pradip K. Paul,Pardeep Kumar Yadav,Ridhima Kaul,S. S. Maitra,Saurabh Kumar Jha,Ali Châari +6 more
TL;DR: In this paper , a virtual library of 46 bioactive flavonoids against three promising targets in the SARS-CoV-2 life cycle: human TMPRSS2 protein, 3CLpro, and PLpro.
References
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Journal ArticleDOI
An RNA cap (nucleoside‐2′‐O‐)‐methyltransferase in the flavivirus RNA polymerase NS5: crystal structure and functional characterization
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Journal ArticleDOI
Accurate prediction of the relative potencies of members of a series of kinase inhibitors using molecular docking and MM-GBSA scoring.
TL;DR: The ability of molecular docking, using the program Glide and an MM-GBSA postdocking scoring protocol, to correctly rank a number of congeneric kinase inhibitors was assessed and suggests that this may be useful for the design of inhibitors in the lead optimization phase of drug discovery.
Journal ArticleDOI
Structural basis for the activation of flaviviral NS3 proteases from dengue and West Nile virus.
Paul Erbel,Nikolaus Schiering,Allan D'Arcy,Martin Renatus,M. Kroemer,Siew Pheng Lim,Zheng Yin,Thomas H. Keller,Subhash G. Vasudevan,Ulrich Hommel +9 more
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