Dual inhibitors of SARS-CoV-2 proteases: pharmacophore and molecular dynamics based drug repositioning and phytochemical leads was written by Mitra, Kartik;Ghanta, Prasanth;Acharya, Sushank;Chakrapani, Gayathri;Ramaiah, Basavaraju;Doble, Mukesh. And the article was included in Journal of Biomolecular Structure and Dynamics in 2021.Related Products of 524-12-9 The following contents are mentioned in the article:
SARS-related coronaviruses poses continual threat to humanity by rapidly mutating and emerging as severe pandemic outbreaks, including the current nCoV-19 pandemic. Hence a rapid drug repositioning and lead identification strategy are required to mitigate these outbreaks. We report a pharmacophore and mol. dynamics-based approach for drug repositioning and lead identification against dual targets (3CLp and PLp) of SARS-CoV-2. The pharmacophore model of 3CLp inhibitors was apolar with 2 aromatic and 2 H-bond acceptors, whereas that of PLp was relatively polar, bearing 1 aromatic and 3 H-bond acceptors. Pharmacophore-based virtual screening yielded 6 existing FDA-approved drugs and 12 natural products with both the pharmacophoric features. Among them are nelfinavir, tipranavir, and licochalcone-D, which has shown better binding characteristics with both the proteases compared to lopinavir. The mol. dynamics revealed that the connecting loop (residues 176-199) of 3CLp is highly flexible, and hence, inhibitors should avoid high-affinity interactions with it. Lopinavir, due to its high affinity with the loop region, exhibited unstable binding. Further, the van der Waals size of the 3CLp inhibitors pos. correlated with their binding affinity with 3CLp. However, the van der Waals size of a ligand should not cross a threshold of 572Å3, beyond which the ligands are likely to make high-affinity interaction with the loop and suffer unstable binding as observed in the case of lopinavir. Similarly, the total polar surface area of the ligands were found to be neg. correlated with their binding affinity with PLp. This study involved multiple reactions and reactants, such as 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one (cas: 524-12-9Related Products of 524-12-9).
1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one (cas: 524-12-9) belongs to benzofurans derivatives. Benzofuran derivatives are one of the most important oxygen-containing heterocycles. Substituted benzofurans find applications such as fluorescent sensors, oxidants, in drug discovery, and in another field of chemistry and agriculture.Related Products of 524-12-9
Referemce:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem