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 …
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 …
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 …
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
A member of the Valerianacae family, Nardostachys jatamansi is the smallest, most
primitive, perennial, dwarf, hairy, rhizomatous, herbaceous species. It has an enlarged …
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
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 …
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 …
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 …
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 …
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 …
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 …
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 …
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 …
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 …
homologs called ivermectin (avermectin-B1a [HB1a]+ avermectin-B1b [HB1b]) has shown …