pone.0299238.s001.docx (19.54 kB)
Results of the phenolic compounds of Theobroma cacao L. against DENV-3 NS5 RdRp protein with their respective docking energy value and interacting residue in the binding site.
journal contribution
posted on 2024-03-14, 17:24 authored by A. K. M. Moyeenul Huq, Miah Roney, Amit Dubey, Muhammad Hassan Nasir, Aisha Tufail, Mohd Fadhlizil Fasihi Mohd Aluwi, Wan Maznah Wan Ishak, Md. Rabiul Islam, Saiful Nizam TajuddinResults of the phenolic compounds of Theobroma cacao L. against DENV-3 NS5 RdRp protein with their respective docking energy value and interacting residue in the binding site.
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two mosquito speciespossible inhibitory activitiesfavouravle global softnessdensity functional theoryband energy gappotential therapeutic targetpotential therapeutic candidatepotential inhibitory activitytheobroma cacao molecular charge transferaedes albopictus aedes aegypti 29 phenolic acidsbinding pose identifiedappropriate admet profilesxlink "> twentytheobroma cacao lsilico drug discoveryreference compound panduratinxlink ">silico show potentialvivo vitro phenolic compoundsmolecular dynamicslead compoundbinding pocketbinding affinityadmet screeningadmet predictionsufficient drugstudy focusedrdrp proteaseprotein complexpresent findingsone compoundsns5 rdrpmmgbsa calculationlikeness analysislike propertieslike actionconsiderable intracomputational methodschemical reactivityantiviral medicationacceptor groups417 kcal
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