Title

Molecular docking analysis of pyrrole derivatives with different breast cancer targets

Authors

Stephen Ilango^1,*, K Girija² & Vasantha Kumar Kulothungan³

Affiliation

¹Department of Pharmaceutical Chemistry, Mother Theresea Post Graduate and Research Institute of Health Sciences (Government of Puducherry Institution), Gorimedu, Puducherry - 605006, India; ²Department of Pharmaceutical Chemistry, Mother Theresea Post Graduate and Research Institute of Health Sciences (Government of Puducherry Institution), Gorimedu, Puducherry - 605006, India; ³Department of Bioinformatics, Pondicherry University (Central University), Chinna kalapet, Puducherry 605014, India; *Corresponding author

Email

Stephen Ilango - E - mail: stephenillango5@gmail.com

Girija K - E - mail: girijanarasimhan66@gmail.com

Vasantha Kumar Kulothungan - E - mail: vasanthakumarktg@bicpu.edu.in

Article Type

Research Article

Date

Received December 1, 2024; Revised December 31, 2024; Accepted December 31, 2024, Published December 31, 2024

Abstract

Breast Cancer is foremost common type in worldwide and major risk of death in women. SR9009 a pyrrole derivatives and synthetic role of the REV-ERB alpha, core of circadian clock components. Hence it is interest to document the molecular docking analysis of SR9009 with different breast cancer target protein targets such as HER2, Erα, PR, PI3K, AKT, Reverbα, BRMS1, Aromatase and mTOR, CDK4, CDK6, TK and Top II. Among 13 proteins, HER2, Erα, Aromatase, Reverbα, BRMS1 and Top II have good binding score affinity. Molecular Dynamic results show that significant higher binding energy for Reverb alpha + SR9009 complex found to be -220.618 +/- 19.145 kJ/mol compared to Reverb alpha + Doxorubicin complex found to be -154.812 +/- 18.235 kJ/mol. Molecular docking and dynamics analysis show that SR9009 is a potential drug candidate targeting Reverb alpha for anti-breast cancer activity.

Keywords

Molecular docking, Molecular dynamics, SR9009, Breast cancer target

Citation

Ilango et al. Bioinformation 20(12): 1890-1898 (2024)

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.