INSILICO DRUG DESIGN AND MOLECULAR DOCKING STUDIES OF NOVEL COUMARIN DERIVATIVES AS ANTI-CANCER AGENTS


Simpi Mehta, Seema R Pathak

Abstract


Objective: Cancer is the major worldwide problem. It arises due to uncontrolled growth of cells. In the present study a series of novel coumarin derivatives were designed and computationallyoptimized to investigate the interaction between designed ligands and 10 pdb files of five selected proteins. The objective here was to analyse in silico anticancerous activity  of designed ligands to reduce cost and time for getting novel anticancerous drug with minimum side effects.

Methods: Docking studies were performed to find outmaximum interaction between designed ligands  and  selected five proteins  using Schrondinger software Maestro. Capecitabin has been used as reference compound. Structures of selected proteins were downloaded from protein data bank.

Results: All the designed ligands showed mild to excellent binding with proteins.Most of the ligands exhibited better interaction  compared to reference compoundcapacitabin with all pdb files. Some of  designed ligands amongst (1-7) showed excellent docking score with  all pdb files(2v5z, 2v60, 2v61) ofAmine oxidase. 

Conclusion: All the designed ligands were docked with ten pdb files of five different proteins and it was found that out of seven designed ligand, ligand 4 showed best binding (docking score -10.139 ) with  pdb 2v5z of protein Amine oxidase. Docked ligand cavity of ligand 4 showed  important hydrophobic/non polar residues such asIle199,Ile316,Trp119,Phe168,Ile198,Cys172,Tyr188,Tyr398,Tyr435,Phe343,Tyr60,Leu328,Leu171 and showed pi-pi interaction with Tyr326.Further wet lab studies are continued in our laboratory to  confirm and find out efficiency and activity of target compounds.

Keywords: Docking, Mono Amine Oxidase, Coumarin derivatives, Anticancerous activity, binding energy, Ramachandran Plot, Hydrophobic residue.


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About this article

Title

INSILICO DRUG DESIGN AND MOLECULAR DOCKING STUDIES OF NOVEL COUMARIN DERIVATIVES AS ANTI-CANCER AGENTS

DOI

10.22159/ajpcr.2017.v10i4.16826

Date

01-04-2017

Additional Links

Manuscript Submission

Journal

Asian Journal of Pharmaceutical and Clinical Research
Vol 10 Issue 4 April 2017 Page: 335-340

Print ISSN

0974-2441

Online ISSN

2455-3891

Statistics

69 Views | 87 Downloads

Authors & Affiliations

Simpi Mehta
Department of chemistry, Amity School of Applied Sciences, Amity University Gurgaon, India
India

Seema R Pathak


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