Caffeic acid N-[3,5-bis(trifluoromethyl)phenyl] amide as a non-steroidal inhibitor for steroid 5α-reductase type 1 using a human keratinocyte cell-based assay and molecular dynamics

Lin, Aye Chan Khine; Netcharoensirisuk, Ponsawan; Sanachai, Kamonpan; Sukma, Warongrit; Chansriniyom, Chaisak; Chaotham, Chatchai; De-Eknamkul, Wanchai; Rungrotmongkol, Thanyada; Chamni, Supakarn

doi:10.1038/s41598-022-25335-7

Cited by 4 publications

(1 citation statement)

References 54 publications

(60 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Pair interaction energy decomposition analysis (PIEDA) and experimental approaches for investigating water interactions with hydrophilic and hydrophobic membranes. Journal of Molecular Graphics and Modelling 2020, 96 DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets. Bioinformatics 2012, 28 (12), 1661-1662.…”

Section: Cytotoxicity In Cell-based Assaymentioning

confidence: 99%

Computational approaches for identifying bioactive compounds inhibiting SARS-CoV-2 main protease

Pojtanadithee

View full text Add to dashboard Cite

The infectious disease caused by the novel coronavirus 2019 has devastatingly affected the global economy and society.�However, the drug discovery process from concept to approval requires a significant investment of time and resources. To address these challenges, we�employed�structure-based virtual screening techniques,�including drug-likeness screening, pharmacophore-based virtual�screening, molecular docking, molecular dynamics simulation, and fragment molecular orbital calculation.�The protein target of this investigation was the main protease or 3-chymotrypsin-like-protease (3CLpro) of the coronavirus, given its pivotal role in the viral replication process.�Using our in-house database of natural products and their derivatives, we aimed�to identify potent�compounds with the potential for further development as anti-SARS-CoV-2 medications. Notably, the derivatives of sulfonamide chalcone (SWC422, SWC423, and SWC424) and ester derivatives of caffeic acid (4k and 4l) exhibited exceptional binding energy and substantial interactions with the 3CLpro binding pocket compared to peptidomimetic inhibitors (11a, 13b, and N3) and an FDA-approved drug�(nirmatrelvir). While our findings show that�in-silico�strategies have the potential to identify new potent compounds that inhibit the 3CLpro activity of�coronavirus, further studies such as enzyme inhibition assay and cell-based assay are necessary to ensure their effectiveness from these virtual screenings.

show abstract

Section: Cytotoxicity In Cell-based Assaymentioning

confidence: 99%