Oct 2026· In Silico Pharmacology· Vol 14· 0 citations· 87 references
Medicine
TL;DR
Computational studies suggested that the natural product-F35 (plant: Ornithogalum caudatum) followed the similar binding patterns and binding energy among the known Mpro inhibitors and could be an alternative and complementary therapy against SARS-CoV-2 infection and exploited further for designing and searching for novel Mpro inhibitors.
The study suggests that the natural product like compound STOCK1N-86169, which presents a new scaffold for Mpro inhibition and also SARS-CoV-2, may be a promising candidate for further development as an effective inhibitor of SARS-CoV-2 Mpro.
Sudesna Das, Uttam Pal, Y. Begum et al.· Molecular diversity· 0 citations
Overall, vitexin shows promising binding characteristics as a natural compound targeting Mpro, but it does not surpass the native ligand in terms of overall binding stability, warranting further optimization and experimental validation.
Syahida Djasang, Artati Artati· Journal of the Turkish Chemi...· 0 citations
The emergence of vaccine-resistant SARS-CoV-2 variants demands the development of novel antivirals targeting conserved viral proteins, like the main protease (M
pro
). For expediting drug discovery, CADD approach of integrating different computational tools have been employed in drug candidate identification. Bas...
Dharma Raj Paudel, Pooja Shrestha, S. Lamichhane et al.· Scientific Reports· 0 citations
The docking, ADMET, and MD simulation studies indicate that the designed shikimic acid derivatives have good binding affinity and drug-like properties, and are stable in the active site of the SARS-CoV-2 main protease.
Hardha Balachandran, Kaviarasan Lakshmanan, Dipen Purohit et al.· Current Computer - Aided Dru...· 0 citations
It is revealed that the S2 binding site serves as a key region to anchor most non-covalent inhibitors of SARS-CoV-2 Mpro, which is a promising target for coronavirus disease 2019 (COVID-19) therapy.
Aunlika Chimprasit, G. Bret, S. Hannongbua et al.· Journal of Computer-Aided Mo...· 0 citations
The SARS-CoV-2 main protease (Mpro) plays a crucial role in viral replication, making it an attractive target for antiviral drug development. This study evaluates the inhibitory potential of nineteen 6-substituted coumarin derivatives (1a–p and 2a–c) against Mpro using a FRET-based enzymatic assay. Among them, the chlo...
Ashraf K. El-Damasy, Md Sofequl Islam Mukim, Sangeun Jeon et al.· RSC Advances· 0 citations
We use cookies to run the site and, with your consent, for analytics and to show ads.
See our Cookie Policy.
