Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2

K Gao, R Wang, J Chen, L Cheng, J Frishcosy… - Chemical …, 2022 - ACS Publications
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …

Tenofovir, another inexpensive, well-known and widely available old drug repurposed for SARS-COV-2 infection

I Zanella, D Zizioli, F Castelli, E Quiros-Roldan - Pharmaceuticals, 2021 - mdpi.com
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection is spreading
worldwide with different clinical manifestations. Age and comorbidities may explain severity …

Human immunodeficiency virus status, tenofovir exposure, and the risk of poor coronavirus disease 19 outcomes: real-world analysis from 6 United States cohorts …

AN Lea, WA Leyden, O Sofrygin… - Clinical Infectious …, 2023 - academic.oup.com
Background People with human immunodeficiency virus (HIV)(PWH) may be at increased
risk for severe coronavirus disease 2019 (COVID-19) outcomes. We examined HIV status …

[PDF][PDF] De novo design of novel spike glycoprotein inhibitors using e-pharmacophore modeling, molecular hybridization, ADMET, quantum mechanics and molecular …

AA Alzain, A Ismail, M Fadlelmola… - Pakistan Journal of …, 2022 - researchgate.net
The pandemic COVID-19, caused by SARS-COV-2, has been a global concern and burden
since April 2020 due to high contagiousness and pathogenesis. A great effort is being …

Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures

M Zaccaria, L Genovese, W Dawson, V Cristiglio… - PNAS …, 2022 - academic.oup.com
We employ a recently developed complexity-reduction quantum mechanical (QM-CR)
approach, based on complexity reduction of density functional theory calculations, to …

A comparative study of 5-fluorouracil, doxorubicin, methotrexate, paclitaxel for their inhibition ability for Mpro of nCoV: Molecular docking and molecular dynamics …

MB Singh, VK Vishvakarma, AA Lal, R Chandra… - Journal of the Indian …, 2022 - Elsevier
The new corona virus (nCoV) is aetiological agent responsible for the viral pneumonia
epidemic. Three is no specific therapeutic medicines available for the treatment of this …

Molecular targets in SARS-CoV-2 infection: an update on repurposed drug candidates

D Rahmani, A Jafari, P Kesharwani… - Pathology-Research and …, 2024 - Elsevier
The 2019 widespread contagion of the human coronavirus novel type (SARS-CoV-2) led to
a pandemic declaration by the World Health Organization. A daily increase in patient …

[HTML][HTML] Design, Synthesis and Biological Exploration of Novel N-(9-Ethyl-9H-Carbazol-3-yl)Acetamide-Linked Benzofuran-1,2,4-Triazoles as Anti-SARS-CoV-2 Agents …

AF Zahoor, S Munawar, S Ahmad, F Iram… - International Journal of …, 2024 - mdpi.com
A novel series of substituted benzofuran-tethered triazolylcarbazoles was synthesized in
good to high yields (65–89%) via S-alkylation of benzofuran-based triazoles with 2-bromo-N …

Inhibiting SARS-CoV-2 viral entry by targeting spike: ACE2 interaction with O-modified quercetin derivatives

RJZ Rosal, MC Paderes - RSC Medicinal Chemistry, 2024 - pubs.rsc.org
The cell entry of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is
mediated by the interaction between the receptor-binding domain of its spike (S) protein and …

Lipid nanocarrier-based bigel of Piper betel oil for analgesic and anti-inflammatory applications

BS Satapathy, A Mishra, K Mohanty… - Journal of …, 2024 - Taylor & Francis
Present study reports analgesic and anti-inflammatory potential of Piper betel (L.) leaf oil
loaded lipid nanocarrier (BLNs)-embedded bigel. BLNs were developed by solvent …