Structure guided design and binding analysis of EGFR inhibiting analogues of erlotinib and AEE788 using ensemble docking, molecular dynamics and MM-GBSA-Reference-Cited by-同舟云学术

Structure guided design and binding analysis of EGFR inhibiting analogues of erlotinib and AEE788 using ensemble docking, molecular dynamics and MM-GBSA

Published:2016 Issue:70 Volume:6 Page:65725-65735
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Sharma Vishnu K.¹²³,Nandekar Prajwal P.¹²³,Sangamwar Abhay¹²³,Pérez-Sánchez Horacio⁴⁵⁶,Agarwal Subhash Mohan⁷⁸⁹³

Affiliation:

1. Department of Pharmacoinformatics

2. National Institute of Pharmaceutical and Education Research (NIPER)

3. India

4. Bioinformatics and High Performance Computing Research Group (BIO-HPC)

5. Universidad Católica San Antonio de Murcia (UCAM)

6. Spain

7. Bioinformatics Division

8. Institute of Cytology and Preventive Oncology

9. Noida-201301

Abstract

The study uncovers an essential pharmacophoric requirement for design of new EGFR inhibitors. Docking and MD simulation confirmed that the occupancy of an additional sub-pocket in the EGFR active site is important for tight EGFR-inhibitor binding.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/RA/C6RA08517B

Reference28 articles.

1. Personalized Cancer Medicine: Molecular Diagnostics, Predictive biomarkers, and Drug Resistance

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4. Structural investigation of deleterious non-synonymous SNPs of EGFR gene

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