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 …

Exploring the inhibitory potential of novel bioactive compounds from mangrove actinomycetes against nsp10 the major activator of SARS-CoV-2 replication

S Muhammad, M Qaisar, J Iqbal, RA Khera… - Chemical Papers, 2022 - Springer
The current study reveals the inhibitory potential of novel bioactive compounds of mangrove
actinomycetes against nsp10 of SARS-CoV-2. A total of fifty (50) novel bioactive …

Phytochemical Discrimination, Biological Activity and Molecular Docking of Water-Soluble Inhibitors from Saussurea costus Herb against Main Protease of SARS …

H Idriss, B Siddig, PG Maldonado, HM Elkhair… - Molecules, 2022 - mdpi.com
Siddha medicine is one of the oldest medical systems in the world and is believed to have
originated more than 10,000 years ago and is prevalent across ancient Tamil land. It is …

Exploring highly functionalized tetrahydropyridine as a dual inhibitor of monoamine oxidase A and B: synthesis, structural analysis, single crystal XRD, supramolecular …

BA Khan, M Ashfaq, S Muhammad, KS Munawar… - ACS …, 2022 - ACS Publications
Ethyl 4-(4-fluorophenylamino)-2, 6-bis (4-(trifluoromethyl) phenyl)-1-(4-fluoro-phenyl)-1, 2, 5,
6-tetrahydropyridine-3-carboxylate (FTEAA) has been synthesized efficiently in an iodine …

Spectral (FT-IR, NMR, UV) characterization, DFT studies, and molecular docking of hydrazine derivatives as antiviral agent for yellow fever (YFV)

EED Okon, C Osondu-Anyanwu, HO Edet… - Journal of Molecular …, 2024 - Elsevier
Yellow fever virus continues to break out and claim lives in Africa and South America despite
the availability of a vaccine. Furthermore, there are reports of neurological and multiorgan …