Výsledky vyhledávání - "molecular mechanics/generalized Born model and solvent accessibility"

Akademický článek

In Silico Structure-Based Repositioning of Approved Drugs for Spike Glycoprotein S2 Domain Fusion Peptide of SARS-CoV-2: Rationale from Molecular Dynamics and Binding Free Energy Calculations

Autor: Nishant Shekhar, Phulen Sarma, Manisha Prajapat, Pramod Avti, Hardeep Kaur, Anupam Raja, Harvinder Singh, Anusuya Bhattacharya, Saurabh Sharma, Subodh Kumar, Ajay Prakash, Bikash Medhi

Publikováno v: mSystems, Vol 5, Iss 5 (2020)

ABSTRACT The membrane-anchored spike (S) protein of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has a pivotal role in directing the fusion of the virus particle mediated by the host cell receptor angiotensin-converting enzyme 2 (ACE-

Externí odkaz: https://doaj.org/article/fc81ab84c980417386b1d92ad1e80a48

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In Silico Structure-Based Repositioning of Approved Drugs for Spike Glycoprotein S2 Domain Fusion Peptide of SARS-CoV-2: Rationale from Molecular Dynamics and Binding Free Energy Calculations

Autor: Hardeep Kaur, Anupam Raja, Harvinder Singh, Subodh Kumar, Phulen Sarma, Pramod Avti, Ajay Prakash, Bikash Medhi, Nishant Shekhar, Saurabh Sharma, Anusuya Bhattacharya, Manisha Prajapat

Publikováno v: mSystems
mSystems, Vol 5, Iss 5 (2020)

The present study provides the structural identification of the viable binding residues of the SARS-CoV-2 S2 fusion peptide region, which holds prime importance in the virus’s host cell fusion and entry mechanism. The classical molecular mechanics

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e0a9695097a4abab64c853a94bc1b40
http://europepmc.org/articles/PMC7511214

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Structural and conformational analysis of SARS CoV 2 N-CTD revealing monomeric and dimeric active sites during the RNA-binding and stabilization: Insights towards potential inhibitors for N-CTD

Autor: Arushi Chauhan, Anusuya Bhattacharyya, Manisha Prajapat, Hardeep Kaur, Pramod Avti, Phulen Sarma, Subodh Kumar, Bikash Medhi, Nishant Shekhar, Ajay Prakash

Publikováno v: Computers in Biology and Medicine

The advent of SARS-CoV-2 has become a universal health issue with no appropriate cure available to date. The coronavirus nucleocapsid (N) protein combines viral genomic RNA into a ribonucleoprotein and protects the viral genome from the host's nuclea

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12cd5043d499f5a4e60ddf2de8c7133b
https://doi.org/10.1016/j.compbiomed.2021.104495

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Akademický článek

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Akademický článek

Identification of Compounds from Curcuma longa with In Silico Binding Potential against SARS-CoV-2 and Human Host Proteins Involve in Virus Entry and Pathogenesis.

Autor: KUMAR, S.¹, SINGH, A. K.¹, KUSHWAHA, P. P.¹, PRAJAPATI, KUMARI SUNITA¹, SENAPATI, S.², MOHD, S.¹, GUPTA, S.^3,4,5 sanjay.gupta@case.edu

Publikováno v: Indian Journal of Pharmaceutical Sciences. Nov/Dec2021, Vol. 83 Issue 6, p1181-1195. 15p.

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