Molecular dynamics simulation approach for discovering potential inhibitors against SARS-CoV-2: A structural review

S Ghahremanian, MM Rashidi, K Raeisi… - Journal of molecular …, 2022 - Elsevier
Since the commencement of the novel Coronavirus, the disease has quickly turned into a
worldwide crisis so that there has been growing attention in discovering possible hit …

[HTML][HTML] Anti-SARS-CoV-2 activities of tanshinone IIA, carnosic acid, rosmarinic acid, salvianolic acid, baicalein, and glycyrrhetinic acid between computational and in …

D Elebeedy, WF Elkhatib, A Kandeil, A Ghanem… - RSC …, 2021 - pubs.rsc.org
Six compounds namely, tanshinone IIA (1), carnosic acid (2), rosmarinic acid (3), salvianolic
acid B (4), baicalein (5), and glycyrrhetinic acid (6) were screened for their anti-SARS-CoV-2 …

Nardostachys jatamansi: Phytochemistry, ethnomedicinal uses, and pharmacological activities: A comprehensive review

S Pathak, R Godela - Fitoterapia, 2023 - Elsevier
A member of the Valerianacae family, Nardostachys jatamansi is the smallest, most
primitive, perennial, dwarf, hairy, rhizomatous, herbaceous species. It has an enlarged …

Insighting the inhibitory potential of novel modafinil drug derivatives against estrogen alpha (ERα) of breast cancer through a triple hybrid computational methodology

A Saba, F Sarwar, S Muhammad, M Ilyas, J Iqbal… - Journal of molecular …, 2022 - Elsevier
Breast cancer (Bc a) is the prominent, most commonly detected, and the leading cause of
mortality among women. Estrogen receptor alpha (ERα) is considered an important receptor …

Supramolecular organization of SARS-CoV and SARS-CoV-2 virions revealed by coarse-grained models of intact virus envelopes

B Wang, C Zhong, DP Tieleman - Journal of chemical information …, 2021 - ACS Publications
The coronavirus disease 19 (COVID-19) pandemic is causing a global health crisis and has
already caused a devastating societal and economic burden. The pathogen, severe acute …

[HTML][HTML] De novo potent peptide nucleic acid antisense oligomer inhibitors targeting SARS-CoV-2 RNA-dependent RNA polymerase via structure-guided drug design

K Shehzadi, M Yu, J Liang - International Journal of Molecular Sciences, 2023 - mdpi.com
Global reports of novel SARS-CoV-2 variants and recurrence cases continue despite
substantial vaccination campaigns, raising severe concerns about COVID-19. While …

Evaluation of binding performance of bioactive compounds against main protease and mutant model spike receptor binding domain of SARS-CoV-2: Docking, ADMET …

M Moharana, A Das, SN Sahu, SK Pattanayak… - Journal of the Indian …, 2022 - Elsevier
Phytochemicals present in medicinal plants have a variety of biological activities that help to
combat against diseases. As part of efforts to study the binding performance of different …

Identification of phytochemicals from Eclipta alba and assess their potentiality against Hepatitis C virus envelope glycoprotein: virtual screening, docking, and …

M Moharana, SK Pattanayak, F Khan - Journal of Biomolecular …, 2023 - Taylor & Francis
Hepatitis C virus has a major role in spreading chronic liver disease and hepatocellular
carcinoma. Factors such as high costs, pharmacological side effects, and the development …

Virtual screening of potential inhibitor against breast cancer-causing estrogen receptor alpha (ERα): molecular docking and dynamic simulations

S Muhammad, A Saba, RA Khera… - Molecular …, 2022 - Taylor & Francis
Breast cancer (Bca) causes the highest rate of mortality in females owing to the out-of-
control cell division in breast cells. In this work, we perform an in-silico screening based on …

Comparative study of the interaction of ivermectin with proteins of interest associated with SARS-CoV-2: A computational and biophysical approach

L González-Paz, ML Hurtado-León, C Lossada… - Biophysical …, 2021 - Elsevier
The SARS-CoV-2 pandemic has accelerated the study of existing drugs. The mixture of
homologs called ivermectin (avermectin-B1a [HB1a]+ avermectin-B1b [HB1b]) has shown …