Identification of potential benzoxazolinones as CYP1B1 inhibitors <i>via</i> molecular docking, dynamics, waterswap, and <i>in vitro</i> analysis-Reference-Cited by-同舟云学术

Identification of potential benzoxazolinones as CYP1B1 inhibitors via molecular docking, dynamics, waterswap, and in vitro analysis

Published:2023 Issue:26 Volume:47 Page:12339-12349
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Raju Baddipadige¹,Verma Himanshu¹,Narendra Gera¹,Kaur Gurleen²,Jain Subheet Kumar³,Silakari Om¹^ORCID

Affiliation:

1. Molecular Modeling Lab (MML), Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, Punjab, 147002, India

2. Center for Basic and Translational Research in Health Sciences, Guru Nanak Dev University, Amritsar, India

3. Department of Pharmaceutical Sciences, Gurunanak Dev University, Amritsar, India

Abstract

In this study, benzoxazolinones were designed as strong CYP1B1 inhibitors using combined molecular docking, molecular dynamics (MD), waterswap, and in vitro enzymatic assay approaches.

Funder

Indian Council of Medical Research

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2023/NJ/D3NJ01138K

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1. The Global Burden of Cancer 2013

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