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Title

Design of PD-L1 inhibitors for lung cancer

 

Authors

Trishang Udhwani1, Sourav Mukherjee1, Khushboo Sharma1, Jajoriya Sweta1, Natasha Khandekar1,
Anuraj Nayarisseri*,1,2,3, Sanjeev Kumar Singh*,3

 

Affiliation

1In silico Research Laboratory, Eminent Biosciences, Mahalakshmi Nagar, Indore – 452010, Madhya Pradesh, India; 2Bioinformatics Research Laboratory, LeGene Biosciences Pvt Ltd., Mahalakshmi Nagar, Indore - 452010, Madhya Pradesh, India; 3Computer Aided Drug Designing and Molecular Modeling Lab, Department of Bioinformatics, Alagappa University, Karaikudi-630 003, Tamil Nadu, India.

 

Email

Dr. Sanjeev Kumar Singh – Email: skysanjeev@gmail.com; Dr. Anuraj Nayarisseri - Email: anuraj@eminentbio.com; *Corresponding authors

 

Article Type

Research Article

 

Date

Received January 27, 2019; Revised February 10, 2019; Accepted February 19, 2019; Published February 28, 2019

 

Abstract

The progression of lung cancer is associated with inactivation of Programmed cell death protein 1, abbreviated as PD-1 which regulates the suppression of the body’s immune system by suppressing T- cell inflammatory activity and is responsible for preventing cancer cell growth. It is of interest to identify inhibitors for PD-L1 dimeric structure through molecular docking and virtual screening. The virtual screened compound XGIQBUNWFCCMAS-UHFFFAOYSA-N (PubChem CID: 127263272) displays a high affinity with the target protein. ADMET analysis and cytotoxicity studies further add weight to this compound as a potential inhibitor of PD-L1. The established compound BMS-202still shows the high re-rank score, but the virtual screened drug possesses a better ADMET profile with a higher intestinal absorption value and lower toxicity.

 

Keywords

Lung cancer, PD-L1 inhibitors, Molecular docking, Virtual screening, Cytotoxicity studies, ADMET

 

Citation

Udhwani et al. Bioinformation 15(2): 139-150 (2019)

 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.