Docking and Pharmacokinetic Studies for Screening Terpenoids from Erythroxylum Species as Anticancer Agents

Abstract

Background: Cancer still remains a disease of concern with various side effects of synthetic chemotherapeutic agents. Hence, there is a continued need to develop safer therapies with fewer side effects. Erythroxylum species is a widely available source of various phytoconstituents, especially terpenoids. Objective: To carry out the docking studies of a few terpenoids on validated targets like EGFR, VEGFR, CDK, and tubulin protein which are overexpressed in many types of cancers, and to estimate the pharmacokinetic and drug-likeness properties of these molecules using in silico techniques. Materials: Protein structures were retrieved from Protein Data Bank, and the terpenoids were docked on each of the protein targets using Autodock 4.2. SwissADME was used to predict the pharmacokinetic and drug-likeness properties. Results: Compounds show good binding affinity and inhibition constant for all targets except for tubulin, where few ligands could bind. They exhibit an excellent pharmacokinetic profile, and no significant violations in drug-likeness parameters were observed. Conclusion: Compound 2 was found to be the most active agent against VEGFR, CDK, and tubulin, whereas compound 7 was most effective at EGFR. These compounds can be continued for further studies.