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
Biochemical and genetic characterization of dengue virus methyltransferase.
Hongping Dong,David C. Chang,Xuping Xie,Ying Xiu Toh,Ying Xiu Toh,Ka Yan Chung,Ka Yan Chung,Gang Zou,Julien Lescar,Siew Pheng Lim,Pei Yong Shi +10 more
TL;DR: It was found that chimeric DENVs containing the West Nile virus methyltransferase, polymerase, or full-length NS5 were nonreplicative, but the replication defect could also be rescued through trans complementation using the wild-type DENV replicon.
Journal ArticleDOI
Crystal structure of Zika virus NS5 RNA-dependent RNA polymerase.
Andre S. Godoy,G.M.A. Lima,Ketllyn I. Z. Oliveira,N. U. Torres,N. U. Torres,Fernando V. Maluf,Fernando V. Maluf,Rafael Victorio Carvalho Guido,Glaucius Oliva +8 more
TL;DR: The crystal structure of the recombinant ZIKV NS5 RdRp domain at 1.9 Å resolution is described as a platform for structure-based drug design strategy and shows significant differences in comparison with the dengue virus structures, including a tighter pocket and a modified local charge distribution.
Journal ArticleDOI
Rational Design of a Flavivirus Vaccine by Abolishing Viral RNA 2′-O Methylation
Shihua Li,Hongping Dong,Xiaofeng Li,Xuping Xie,Hui Zhao,Yong-Qiang Deng,Xiaoyu Wang,Qing Ye,Shun-Ya Zhu,Hong-Jiang Wang,Bo Zhang,Qibin Leng,Roland Zuest,E-De Qin,Cheng-Feng Qin,Pei Yong Shi +15 more
TL;DR: The results demonstrate the feasibility of using 2′-O methylation-defective virus as a vaccine approach and this vaccine approach should be applicable to other flaviviruses and nonflavivirus that encode their own viral 2′/O methyltransferases.
Journal ArticleDOI
Discovery of Ganoderma lucidum triterpenoids as potential inhibitors against Dengue virus NS2B-NS3 protease.
Shiv Bharadwaj,Kyung Eun Lee,Vivek Dhar Dwivedi,Umesh Yadava,Aleksha Panwar,Stuart J. Lucas,Amit Pandey,Sang Gu Kang +7 more
TL;DR: In vitro viral infection inhibition suggested that Ganodermanontriol is a potent bioactive triterpenoid in the context of anti-dengue drug discovery.
Journal ArticleDOI
Study of the differential activity of thrombin inhibitors using docking, QSAR, molecular dynamics, and MM-GBSA
TL;DR: The contents reported in this article help to understand the physical and chemical characteristics of thrombin-inhibitor complexes.
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