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 …

Looking for SARS-CoV-2 therapeutics through computational approaches

M Vincenzi, FA Mercurio, M Leone - Current Medicinal Chemistry, 2023 - benthamdirect.com
Background: In the last few years, in silico tools, including drug repurposing coupled with
structure-based virtual screening, have been extensively employed to look for anti-COVID …

Potential phytochemical inhibitors of SARS-CoV-2 helicase Nsp13: A molecular docking and dynamic simulation study

RP Vivek-Ananth, S Krishnaswamy, A Samal - Molecular diversity, 2022 - Springer
Abstract The SARS-CoV-2 helicase Nsp13 is a promising target for develo** anti-COVID
drugs. In the present study, we have identified potential natural product inhibitors of SARS …

Promising phytochemicals of traditional Himalayan medicinal plants against putative replication and transmission targets of SARS-CoV-2 by computational …

J Natesh, P Mondal, B Kaur, AAA Salam… - Computers in biology …, 2021 - Elsevier
Background Identification and repurposing of therapeutic and preventive strategies against
COVID-19 are rapidly undergoing. Several medicinal plants from the Himalayan region have …

[HTML][HTML] Discovery of potential antiviral compounds against hendra virus by targeting its receptor-binding protein (G) using computational approaches

F Ahmad, A Albutti, MH Tariq, G Din, M Tahir ul Qamar… - Molecules, 2022 - mdpi.com
Hendra virus (HeV) belongs to the paramyxoviridae family of viruses which is associated
with the respiratory distress, neurological illness, and potential fatality of the affected …

Therapeutic potential of compounds targeting SARS-CoV-2 helicase

MTJ Halma, MJA Wever, S Abeln, D Roche… - Frontiers in …, 2022 - frontiersin.org
The economical and societal impact of COVID-19 has made the development of vaccines
and drugs to combat SARS-CoV-2 infection a priority. While the SARS-CoV-2 spike protein …

[HTML][HTML] Potential COVID-19 therapies from computational repurposing of drugs and natural products against the SARS-CoV-2 helicase

S Piplani, P Singh, DA Winkler, N Petrovsky - International Journal of …, 2022 - mdpi.com
Repurposing of existing drugs is a rapid way to find potential new treatments for SARS-CoV-
2. Here, we applied a virtual screening approach using Autodock Vina and molecular …

Analogs of NIH Molecular Probe ML283 Are Potent SARS-CoV-2 Helicase Inhibitors

DN Frick, RV Bavisotto, NC Hopper… - ACS Chemical …, 2025 - ACS Publications
The National Institutes of Health molecular probe ML283 was synthesized as a potent,
selective inhibitor of the helicase encoded by the hepatitis C virus. Because modeling with …

RNA helicases required for viral propagation in humans

JC Marecki, B Belachew, J Gao, KD Raney - The Enzymes, 2021 - Elsevier
RNA viruses cause many routine illnesses, such as the common cold and the flu. Recently,
more deadly diseases have emerged from this family of viruses. The hepatitis C virus has …

Towards identification of therapeutics against multi-infections and cancers causing Propionibacterium acnes: Molecular modeling and dynamics simulation …

AA Aloliqi - Journal of Molecular Liquids, 2024 - Elsevier
Skin conditions related to Propionibacterium acnes are a noteworthy health concern
affecting millions globally. However, recent studies suggest that P. acne is also linked to …