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Molecular docking analysis of docetaxel analogues as duel lipocalin 2 inhibitors


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



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



Dr. Jayaraman Selvaraj - E-mail: jselvaendo@gmail.com; *Corresponding author


Article Type

Research Article



Received February 22, 2020; Revised April 24, 2020; Accepted May 7, 2020; Published June 30, 2020



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.



Lipocalin 2, docetaxel, analogues, molecular docking



Ponnulakshmi et al. Bioinformation 16(6): 438-443 (2020)


Edited by

P Kangueane






Biomedical Informatics



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.