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
Targeting the NTPase site of Zika virus NS3 helicase for inhibitor discovery.
Deepak Kumar,Murali Aarthy,Prateek Kumar,Sanjeev Kumar Singh,Vladimir N. Uversky,Vladimir N. Uversky,Rajanish Giri +6 more
TL;DR: The NTPase site of ZIKV NS3 helicase is exploited for screening potential inhibitor compounds by molecular docking, and molecular dynamics simulation approaches, which could be further tested on virus through in vitro experiments to check their efficacy.
Journal ArticleDOI
Electronic structure, vibrational assignments and simulation studies with A/T rich DNA duplex of an aromatic bis-amidine derivative.
TL;DR: It may be concluded that the compound shows better binding capability with duplex under study and may be used as a drug lead against Pneumocystis carinii pneumonia.
Journal ArticleDOI
Identification of a C2-symmetric diol based human immunodeficiency virus protease inhibitor targeting Zika virus NS2B-NS3 protease.
Dario Akaberi,Praveen K. Chinthakindi,Amanda Båhlström,Navaneethan Palanisamy,Anja Sandström,Åke Lundkvist,Johan Lennerstrand +6 more
TL;DR: The identification of a C2‐symmetric diol‐based Human immunodeficiency virus type-1 (HIV) protease inhibitor active against ZIKV NS2B-NS3 protease is reported, finding it to be a less polar and more drug-like non-peptide hit compound useful for further optimization.
Journal ArticleDOI
Investigations on bisamidine derivatives as novel minor groove binders with the dodecamer 5′(CGCGAATTCGCG)3′
TL;DR: Synthetic bisamidine analogs interacting at the minor groove side of DNA dodecamer 5′(CGCGAATTCGCG)3′ seems to indicate that these synthetic analogs will be a productive concept for discovering new potent and less toxic anti-pneumonia drugs.
Journal ArticleDOI
A comparative study of the efficiency of HCV NS3/4A protease drugs against different HCV genotypes using in silico approaches.
Ahmed A. Ezat,Wael M. Elshemey +1 more
TL;DR: This study is significant in elucidating that no one drug is able to treat different genotypes with the same efficiency and treatment should be prescribed based on the HCV genotype.
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