Title

Structure-based virtual screening and molecular docking for the identification of potential novel EGFR kinase inhibitors against ovarian cancer

Authors

Khalid Hussain Wali Sait¹, Qamre Alam², Nisrin Anfinan³, Othman Al-Ghamdi⁴, Arshi Malik⁵, Rana Noor⁶, Farheen Jahan⁷ & Mohammed Tarique^8,*

Affiliation

¹Department of Obstetrics and Gynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia; ²King Fahd Medical Research Center, King Abdulaziz University, Jeddah. Saudi Arabia; ³Department of Obstetrics and Gynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia; ⁴Department of Biological Sciences, Faculty of Science, University of Jeddah, Kingdom of Saudi Arabia; 5Department of Clinical Biochemistry, College of Medicine, King Khalid University, Abha, Saudi Arabia; ⁶Department of Biochemistry, Faculty of Dentistry, Jamia Millia Islamia, Jamia Nagar, New Delhi-110025, India; ⁷Department of Biosciences Jamia Millia Islamia, Jamia Nagar, New Delhi-110025, India; ⁸Center for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi-110025, India.

Email

Mohammed Tarique - Email: tariqueaiims@gmail.com; Phone: +91-8800336286; *Corresponding author

Article Type

Research Article

Date

Received March 26, 2019; Accepted March 31, 2019; Published April 15, 2019

Epidermal Growth Factor Receptor (EGFR) is, for the most part, deregulated and over-communicated in ovarian disease, which is legitimately connected with STAT3 enactment that prompts the collection of hostile to apoptotic occasions and along these lines, docetaxel medicate obstruction happens. As to, expanding of docetaxel medicate affectability by focusing on EGFR receptor alongside docetaxel drugs is one of the real techniques in ovarian disease treatment. In this specific circumstance, utilizing atomic recreation considers, the present examination depicted the auxiliary and pragmatic properties of IBS Database mixes as a potential inhibitor of EGFR tyrosine kinase, and furthermore ADMET had researched its Pharmacokinetic profile. As indicated by the outcomes, STOCK1N-98911, STOCK1N-98869, and STOCK1N-98896 have appeared tremendous restricting vitality by associating with critical build ups in the dynamic site. Natural movement range forecast of these mixes indicated potential anticancer properties by demonstrating important collaboration with EGFR tyrosine kinase. Besides, the investigation is likewise valuable for further clinical based examinations and furthermore for the approval of toxicological and pharmacokinetic contemplate.

Keywords

ADMET; Biological activity spectrum; EGFR tyrosine kinase; Pharmacokinetic; Inhibitor

Citation

Wali Sait et al. Bioinformation 15(4): 287-294 (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.