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Bioinformation. 2019 Apr 15;15(4):287-294. doi: 10.6026/97320630015287. eCollection 2019.

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

Author information

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

Abstract

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; Inhibitor; Pharmacokinetic

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