Targeting SARS-CoV-2 spike protein of COVID-19 with naturally occurring phytochemicals: an in silico study for drug development
Spike glycoprotein, a class I fusion protein harboring the surface of SARS-CoV-2 (SARS-
CoV-2S), plays a seminal role in the viral infection starting from recognition of the host cell …
CoV-2S), plays a seminal role in the viral infection starting from recognition of the host cell …
Identification of potential inhibitors against SARS-CoV-2 by targeting proteins responsible for envelope formation and virion assembly using docking based virtual …
D Bhowmik, R Nandi, R Jagadeesan, N Kumar… - Infection, Genetics and …, 2020 - Elsevier
WHO has declared the outbreak of COVID-19 as a public health emergency of international
concern. The ever-growing new cases have called for an urgent emergency for specific anti …
concern. The ever-growing new cases have called for an urgent emergency for specific anti …
Identifying the natural polyphenol catechin as a multi-targeted agent against SARS-CoV-2 for the plausible therapy of COVID-19: an integrated computational …
The global pandemic crisis, coronavirus disease 2019 (COVID-19), caused by the severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has claimed the lives of millions of …
acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has claimed the lives of millions of …
Targeting virus–host interaction by novel pyrimidine derivative: an in silico approach towards discovery of potential drug against COVID-19
The entire human population over the globe is currently facing appalling conditions due to
the spread of infection from coronavirus disease-2019 (COVID-19). The spike glycoprotein …
the spread of infection from coronavirus disease-2019 (COVID-19). The spike glycoprotein …
Molecular basis of structural stability of Irisin: A combined molecular dynamics simulation and in vitro studies for Urea-induced denaturation
Irisin is a recently discovered myokine having important role in adipose tissue metabolism,
neuronal functioning as well as bone metabolism. In this study, urea-induced denaturation …
neuronal functioning as well as bone metabolism. In this study, urea-induced denaturation …
Identification of nafamostat and VR23 as COVID-19 drug candidates by targeting 3CLpro and PLpro
The sudden increase in the COVID-19 epidemic affected by novel coronavirus 2019 has
jeopardized public health worldwide. Hence the necessities of a drug or therapeutic agent …
jeopardized public health worldwide. Hence the necessities of a drug or therapeutic agent …
Computational Insights of unfolding of N-terminal domain of TDP-43 reveal the conformational heterogeneity in the unfolding pathway
TDP-43 proteinopathies is a disease hallmark that characterizes amyotrophic lateral
sclerosis (ALS) and frontotemporal lobar degeneration (FTLD). The N-terminal domain of …
sclerosis (ALS) and frontotemporal lobar degeneration (FTLD). The N-terminal domain of …
Bioinformatics approach for structure modeling, vaccine design, and molecular docking of Brucella candidate proteins BvrR, OMP25, and OMP31
Brucellosis is a zoonotic disease with significant economic and healthcare costs. Despite the
eradication efforts, the disease persists. Vaccines prevent disease in animals while …
eradication efforts, the disease persists. Vaccines prevent disease in animals while …
A surprisingly simple three-state generic process for reversible protein denaturation by trifluoroethanol
Despite the rich knowledge of the influence of 2, 2, 2-trifluoroethanol (TFE) on the structure
and conformation of peptides and proteins, the mode (s) of TFE-protein interactions and the …
and conformation of peptides and proteins, the mode (s) of TFE-protein interactions and the …
Thermal unfolding of alpha-lactalbumin at acidic pH: Insights from molecular dynamics simulations
E Ermakova, R Kurbanov, I Sedov, Y Zuev - Journal of Molecular Graphics …, 2025 - Elsevier
The transformation of globular proteins into fibrils passes through several stages, including
the formation of partially expanded conformational states different from the native or fully …
the formation of partially expanded conformational states different from the native or fully …