02677nas a2200265   4500008004100000022001400041245016300055210006900218260000800287300001400295490000700309520173600316653000902052653002502061653001202086653001902098653001302117653002202130100002402152700002802176700002202204700002102226700003402247856013002281       2021                        eng d  a0739-110200aPharmacore maping based on docking, ADME/toxicity, virtual screening on 3,5-dimethyl-1,3,4-hexanetriol and dodecanoic acid derivates for anticancer inhibitors0 aPharmacore maping based on docking ADMEtoxicity virtual screenin  cJAN  a4490-45000 v393 a<p>Plants produced natural generating products play a significant role in drug discovery of new bioactive compounds and these are used for advancement of innovative curative drugs for specific target health diseases. In this study Docking and ADME/T virtual screening method are apply for in drug discovery and can be divided into ligand- and target structure-based. The aim of this study was to analyze theDecalepis hamiltoniiisolated compounds by using the evaluation of molecular docking and virtual screening of anticancer drugs. MOE docking ADME/Toxicity and virtual screening approaches. A docking energy -12.97 kcal/mol; -9.93- kcal/mol on cancer responsible protein was targeted. Further, the compounds were filtered through the rule of five, ADME/Toxicity risk and synthetic accessibility. The active compound were then docked to recognize the possible target binding pocket to obtain a set of a ligand poses and to prioritize the predicted active compounds. The scrutinize compounds, as well as their metabolites were evaluated for different pharmacokinetics parameter such as ADME/Toxicity. Therefore, the result shows that a large number of compounds were found to be ADME/toxicity positive to be a positive drug molecule against cancer, selected compounds under study satisfies parameters for ADME and Toxicity properties. The present study demonstrate to identifying the novel structures which are having similar structural feature with like activity with respect to the compounds 3,5-Dimethyl-1,3,4-Hexanetriol and Dodecanoic acid that are shown best binding energy with the receptors 4igk and 4b3z respectively. This study may provide significant clues for discovery novel drug inhibitors for cancer properties.</p>10aADME10aDecalepis hamiltonii10adocking10adrug discovery10aToxicity10avirtual screening1 aPrakash, Palanisamy1 aVijayasarathi, Durairaj1 aSelvam, Kuppusamy1 aKarthi, Sengodan1 aManivasagaperumal, Rengarajan  uhttps://library.ncl.res.in/content/pharmacore-maping-based-docking-admetoxicity-virtual-screening-35-dimethyl-134-hexanetriol