The interaction profile of the docking complex reveals the protein-ligands (phytocompounds) interactions.
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posted on 2025-02-28, 18:30 authored by Md. Moin Uddin, Md. Shydhur Rahman Chowdhury, Md. Arju Hossain, Asif Ahsan, Md. Tanvir Hossain, Abdul Barik, Md. Arif Hossen, Md. Faisal Amin, Rafsan Abir, Mohammad Shah Alam, Md Habibur Rahman, M. Nazmul HoqueOn upper panel, (A) CEACAM1 and beta-amyrin, (B) CEACAM1 and calendol, (C) CEACAM1 and episwertenol, (D) CEACAM1 and kairatenol, and (E) CEACAM1 and swertanone. The lower panel shows the three-dimensional structure of all complexes.
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increased healthcare challengesglobal health burdenemphasizing key factorsdiv >< pstudy strongly suggesttoxicity analysis confirmedmolecular docking performancecontrol drug ceftobiproleswertia chirayita moraxella catarrhalis five screened phytocompoundschirayita catarrhalis study aimeddocking resultssilico five phytocompoundsfive compounds– 9– 8– 6toxicological effectstoxicity predictiontaken togethersignificantly contributingpharmacokinetic propertiesmolecular screeningligand complexesimppat 2hydrophobic contactshydrogen bondsgyration valuesdrug likelinessdimensional structuresdemonstrating efficacyconsistent radiuscomputational approachbinding scorebinding energyalso performedacute exacerbations9 kcal6 kcal46 phytocompounds4 kcal1 kcal0 kcal0 database
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