Auto QSAR - a Fast Approach for the Creation and Application of QSAR Models Through Automation

Posted: 7 Feb 2020

See all articles by Aniket Sarkate

Aniket Sarkate

Dr. Babasaheb Ambedkar Marathwada University

Kshipra Karnik

Independent

Ishudeep Singh Narula

Dr. Babasaheb Ambedkar Marathwada University

Pravin Wakte

Dr. Babasaheb Ambedkar Marathwada University

Date Written: February 6, 2020

Abstract

A continuous and undefined malignant growth is seen in cancer that makes it an extremely heterogeneous complex disease. Also there are different types of enzymes which help in the detection of cancerous growth in the human body. Here in this work, we designed different predictive QSAR models by means of various molecular modeling techniques using 43 novel 6, 7-disubstituted-4-phenoxyquinoline derivatives acting as c-Met kinase inhibitors. Auto QSAR generated best QSAR models which gave predicted activity which was then compared with the observed literature activity thus providing the perfect model for all the above derivatives. Also binding affinity of the compounds was studied by performing molecular docking studies of all the compounds on c-Met kinase enzyme as well as MM-GBSA dG binding. Moreover the obtained compounds were subjected to in silico ADME studies to screen for their drug-likeness and toxicity. With the help of the above QSAR study it will be easier to design, refine and construct the novel phenoxyquinoline derivatives as potent c-Met kinase inhibitors in the near future.

Keywords: Auto-QSAR, prediction, activity, c-Met kinase, phenoxyquinoline, docking

Suggested Citation

Sarkate, Aniket and Karnik, Kshipra and Narula, Ishudeep Singh and Wakte, Pravin, Auto QSAR - a Fast Approach for the Creation and Application of QSAR Models Through Automation (February 6, 2020). Proceedings of International Conference on Drug Discovery (ICDD) 2020, Available at SSRN: https://ssrn.com/abstract=3533023

Aniket Sarkate (Contact Author)

Dr. Babasaheb Ambedkar Marathwada University ( email )

Dr B A Marathwada Univercity Compound
University Campus, Samarth Nagar
Aurangabad, Maharashtra 431001
India

Kshipra Karnik

Independent ( email )

Ishudeep Singh Narula

Dr. Babasaheb Ambedkar Marathwada University ( email )

Dr B A Marathwada Univercity Compound
University Campus, Samarth Nagar
Aurangabad, Maharashtra 431001
India

Pravin Wakte

Dr. Babasaheb Ambedkar Marathwada University ( email )

Dr B A Marathwada Univercity Compound
University Campus, Samarth Nagar
Aurangabad, Maharashtra 431001
India

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