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Design of PD-L1 inhibitors for lung cancer



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



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.



Dr. Sanjeev Kumar Singh – Email: skysanjeev@gmail.com;

Dr. Anuraj Nayarisseri - Email: anuraj@eminentbio.com; *Corresponding authors


Article Type

Research Article



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



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.



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



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


Edited by

P Kangueane






Biomedical Informatics



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.