STRUCTURE-BASED DOCKING STUDIES TOWARD EXPLORING THE POTENTIAL ANTICANCER ACTIVITY OF MORIN AGAINST NON-MELANOMA SKIN CANCER THERAPEUTIC DRUG TARGETS


Anjugam C, Sridevi M, Gnanendra Ts

Abstract


 Objective: The purpose of this study is to explore the anticancer activity of morin compound against human cyclooxygenase-2 (COX-2) and peroxisome-proliferator-activated receptors (PPARs) isotypes (PPARα and PPARγ) through in silico molecular docking studies.

Methods: The 3D structures of human COX-2 complexed with ibuprofen (PDB ID: 4PH9), PPARα complexed with a synthetic agonist (2S)-2-(4- methoxy-3-{[(pyren-1-yl carbonyl) amino] methyl} benzyl) butanoic acid (PDB ID: 3VI8) and PPARγ complexed indomethacin (PDB ID: 3ADX) were retrieved from protein databank. The cocrystallized sites were considered as binding sites, and the docking with morin compound was performed along with their respective cocrystals for each target and compared their interactions and binding affinities.

Results: It is observed that the morin compound exhibited better binding energy of -32.9528 kJ/mol against PPARα followed by COX-2 (binding energy: −18.4311 kJ/mol) and PPARγ (binding energy: −17.4228 kJ/mol) when compared to their cocrystallized ligands.

Conclusion: The present study suggests that morin compound might serve as potential alternatives in the prevention of skin cancers by showing better activity against PPARα.


Keywords


Non-melanoma skin cancer, Cyclooxygenase-2, Peroxisome-proliferator-activated receptors, Molecular docking, Morin.

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About this article

Title

STRUCTURE-BASED DOCKING STUDIES TOWARD EXPLORING THE POTENTIAL ANTICANCER ACTIVITY OF MORIN AGAINST NON-MELANOMA SKIN CANCER THERAPEUTIC DRUG TARGETS

Topics

Biotechnology

Keywords

Non-melanoma skin cancer, Cyclooxygenase-2, Peroxisome-proliferator-activated receptors, Molecular docking, Morin.

DOI

10.22159/ajpcr.2018.v11i4.23076

Date

01-04-2018

Additional Links

Manuscript Submission

Journal

Asian Journal of Pharmaceutical and Clinical Research
Vol 11 Issue 4 April 2018 Page: 61-66

Print ISSN

0974-2441

Online ISSN

2455-3891

Authors & Affiliations

Anjugam C
Department of Biochemistry, Vinayaka Mission’s Kirupananda Variyar Medical College and Hospitals, Vinayaka Missions Research Foundation, Salem, Tamil Nadu, India.
India

Sridevi M
Department of Biotechnology, Vinayaka Mission’s Kirupananda Variyar Engineering College,Vinayaka Missions Research Foundation, Periyaseeragapadi, Salem, Tamil Nadu, India.
India

Gnanendra Ts
Department of Biotechnology, Mahendra Arts and Science College (Autonomous), Kalippatti, Namakkal, Tamil Nadu, India.
India


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