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
Structure and Function of the Zika Virus Full-Length NS5 Protein
Baoyu Zhao,Guanghui Yi,Fenglei Du,Yin Chih Chuang,Robert C. Vaughan,Banumathi Sankaran,C. Cheng Kao,Pingwei Li +7 more
TL;DR: The crystal structures of full-length NS5 and its polymerase domain at 3.0 Å resolution are reported, which will contribute to future studies on ZikV infection and the development of inhibitors of ZIKV replication.
Journal ArticleDOI
Ligand Pose and Orientational Sampling in Molecular Docking
Ryan G. Coleman,Michael Carchia,Teague Sterling,John J. Irwin,Brian K. Shoichet,Brian K. Shoichet +5 more
TL;DR: In this article, the authors explore sampling techniques that eliminate stochastic behavior in DOCK3.6, allowing a focused effort to optimize the code for efficiency, with a threefold increase in the speed of the program.
Journal ArticleDOI
Development of vaccines against Zika virus.
Gregory A. Poland,Richard B. Kennedy,Inna G. Ovsyannikova,Ricardo Palacios,Paulo L. Ho,Jorge Kalil +5 more
TL;DR: This Review examines vaccine development efforts for Zika virus to date and research gaps in the development of candidate vaccines against Zika virus and finds no vaccine, antiviral drug, or other modality available to prevent or treat Zika virus infection.
Journal ArticleDOI
Comparison of Global Reactivity Descriptors Calculated Using Various Density Functionals: A QSAR Perspective
TL;DR: The analysis of a series of QSTR equations reveals that computationally economic DFT functionals can be effectively and routinely applied in the development of QSAR/QSPR/QSTR relationships.
Journal ArticleDOI
Evaluations of molecular docking programs for virtual screening.
TL;DR: While each docking program has some merit over the other docking programs in some aspects, DOCK showed an unexpectedly better screening performance in the enrichment rates, and several recommendations were made to enhance the screening performances of the docking programs.
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