Computational studies on anticancerous Camptothecin and it’s derivative Camp-10 by Density Functional Theory

Abstract

Camptothecin, derived from the bank and stem of a tree, Camptotheca Acuminata is popularly known for its excellent anti-cancer activity against many types of tumours. In this paper, a comprehensive quantum computational analysis of Camptothecin(CPT) and its recently found derivative Camp-10 is done with the help of Density Functional Theory (DFT) using Gaussian 09, whereas the molecular docking studies were performed by using Glide module (Rigid Receptor Docking) using Schrödinger Maestro software package (Version 9) for understanding the drug protein interactions. FTIR and Raman spectra obtained by DFT method of both title molecules are in agreement with the reported values. From the frontier Molecular Orbitals (FMO) calculations, the global chemical descriptors were determined for both title molecules. Electrostatic potential mapping (MEP), and Natural bond orbital analysis (NBO) were carried out, and found that Camp-10 is more active than CPT. Finally, drug delivery applications of both CPT and Camp-10 were studied on both Graphene and Nitrogen-doped Graphene. The adsorbed structures of the title molecules were also analysed using DFT method to understand their thermal properties, adsorption energies, and polarizabilities. Camp-10 exhibit a lower value of adsorption energy in both adsorbed configurations compared to CPT. Molecular docking studies revealed that Camp10 binds stronger towards intercellular topoisomerase I, compared to CPT.