pone.0299238.s002.docx (24.84 kB)
Molecular physicochemical descriptors and drug-likeness analysis of the selected compounds.
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 TajuddinMolecular physicochemical descriptors and drug-likeness analysis of the selected compounds.
History
Usage metrics
Categories
Keywords
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
Licence
Exports
RefWorks
BibTeX
Ref. manager
Endnote
DataCite
NLM
DC