IN SILICO SCREENING OF NATURAL PHYTOCOMPOUNDS TOWARDS IDENTIFICATION OF POTENTIAL LEAD COMPOUNDS FROM DIFFERENT VARIETIES OF CUMIN

We probed into the effect of different varieties of cumin for the search of potential leadsbased on the phytochemical profiles and bioactivities In silico study were applied to relevant bioactive compounds in search of a lead compound through molinspiration cheminformatics software. Different lead compounds from different varieties of cumin were selected for bioactivity prediction and drug likeness score on the basis of Lipinski’s rule. All of the compounds fulfilled Lipinski’s rule as their Milog P score was below 5 suggesting these compounds are means these shows good permeability across cell membrane.All the screened compounds had minimum and no violations of Lipinski rule. Different lead compounds from different varieties of cumin showed good bioactivity score for drug targets including nuclear receptor ligand, protease inhibitor and enzyme inhibition and thus expected to have excellent pharmacological activity in vivo. The results of this study justify their topical application as immunomodulators action but some structural modifications in order to make the compound more polar will definitely improve oral bioavailability and thus the usefulness and therapeutic efficacy of different varieties of cumin. All the lead compounds from different varieties of cumin, are predicted to be orally active and is considered as a potential candidate for the further research as its bioactivity score due to high affinity for various drug targets was better than the standard as well as among other tested compounds. Evidence from the present study advocates the need for exploring different lead compounds from different varieties of cumin in an endeavor to discover unique bioactive lead compounds that could target specific ailments. The selected molecules were assessed for Pharmacodynamic parameters like mutagenicity, tumorigenicity, reproductive effect and ocular & skin irritancy and pharmacokinetic properties like solubility, human intestinal absorption and blood brain barrier permeability. Based on the results, each ligand was assigned with respective drug-likeness and drug score.