Molecular docking analysis of docetaxel analogues as duel lipocalin 2 inhibitors

Rajagopal Ponnulakshmi; Umapathy Vidhya Rekha; Ramakrishnan Padmini; Srinivasan Perumal; Radhakrishnan Saravanan; Veeraraghavan Vishnupriya; Periyasamy Vijayalakshmi; Jayaraman Selvaraj

doi:10.6026/97320630016438

Molecular docking analysis of docetaxel analogues as duel lipocalin 2 inhibitors

Bioinformation. 2020 Jun 30;16(6):438-443. doi: 10.6026/97320630016438. eCollection 2020.

Authors

Rajagopal Ponnulakshmi¹, Umapathy Vidhya Rekha², Ramakrishnan Padmini³, Srinivasan Perumal³, Radhakrishnan Saravanan⁴, Veeraraghavan Vishnupriya⁵, Periyasamy Vijayalakshmi⁶, Jayaraman Selvaraj⁵

Affiliations

¹ Central Research Laboratory, Meenakshi Academy of Higher Education and Research (Deemed to be University), Chennai-600 078, India.
² Department of Public Health Dentistry, Sree Balaji Dental College and Hospital, Pallikaranai, Chennai-600 100, India.
³ Department of Biochemistry, School of life science, Vels Institute of Science, Technology and Advanced Studies (VISTAS), Chennai-117, India.
⁴ Department of Biochemistry, Karpaga Vinayaga Institute of Dental Sciences, Madhuranthagam, Chengalpattu District, Tamil Nadu, India.
⁵ Department of Biochemistry, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai - 600 077, India.
⁶ PG and Research Department of Biotechnology and Bioinformatics, Holy Cross College (Autonomous), Trichy- 620002, Tamil Nadu, India.

Abstract

Lipocalin 2 (Lcn2, also called as neutrophil gelatinase-associated lipocalin) is a member of the lipocalin family and a known target for breast cancer. Therefore, it is of interest to use Docetaxel as a scaffold to design molecules with improved efficiency from naturally derived phytochemicals. We document 10 analogues (4Deacetyltaxol, 7Acetyltaxol, Cabazitaxel, Cephalomannine, Docetaxal, Deacetyltaxol, Docetaxeltrihydrate, Ortataxel, Paclitaxel, Taxoline) having optimal binding with Lipocalin 2 in comparison with Docetaxel. This data is highly useful for consideration in the design and development of drugs for breast cancer.

Keywords: Lipocalin 2; analogues; docetaxel; molecular docking.