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
Citations
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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
Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO-LUMO and NLO properties of O-methoxybenzaldehyde based on DFT calculations
TL;DR: In this article, the fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT), and the vibrational analysis of stable isomer of O-methoxy benzaldehyde (OMB) has been carried out by FT-IR and FT-Raman in combination with theoretical method simultaneously.
Journal ArticleDOI
An ICT-based fluorescent probe with a large Stokes shift for measuring hydrazine in biological and water samples
Meiqing Zhu,Yimin Xu,Linfeng Sang,Zongyuan Zhao,Lijun Wang,Xiaoqin Wu,Fugang Fan,Yi Wang,Hui Li +8 more
TL;DR: The quantitative determination of environmental water systems and the visualization fluorescence of D DPB test strips provides a strong evidence for the applications of DDPB.
Journal ArticleDOI
Structure and function of Zika virus NS5 protein: perspectives for drug design.
TL;DR: A comprehensive overview on recent progress in structure–function investigation of ZikV NS5 protein, the largest non-structural protein of ZIKV, which is responsible for replication of the viral genome, RNA capping and suppression of host interferon responses is presented.
Journal ArticleDOI
Zika virus NS5 protein potential inhibitors: an enhanced in silico approach in drug discovery
TL;DR: This in silico ‘per-residue energy decomposition pharmacophore’ virtual screening approach will be critical in aiding scientists in the discovery of not only effective inhibitors of Zika viral targets, but also a wide range of anti-viral agents.
Journal ArticleDOI
De Novo Discovery of Nonstandard Macrocyclic Peptides as Noncompetitive Inhibitors of the Zika Virus NS2B-NS3 Protease.
Christoph Nitsche,Toby Passioura,Paul Varava,Mithun C. Mahawaththa,Mila M. Leuthold,Christian D. Klein,Hiroaki Suga,Gottfried Otting +7 more
TL;DR: The first macrocyclic peptide-based inhibitors of the NS2B-NS3 protease are reported, discovered de novo through in vitro display screening of a genetically reprogrammed library including noncanonical residues.
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