Molecular docking of potential inhibitors with the mTOR protein

Jh Shazia Fathima; Jayaraman Selvaraj; Venkatacalam Sivabalan; Umapathy Vidhya Rekha; Rajagopal Ponnulakshmi; Veeraraghavan Vishnupriya; Malathi Kullappan; Radhika Nalinakumari Sreekandan; Surapaneni Krishna Mohan; Periyasamy Vijayalakshmi

doi:10.6026/97320630017212

Molecular docking of potential inhibitors with the mTOR protein

Bioinformation. 2021 Jan 31;17(1):212-217. doi: 10.6026/97320630017212. eCollection 2021.

Affiliations

¹ Department of Oral and Maxillofacial Pathology, Ragas Dental College and Hospitals, Chennai, India.
² Department of Biochemistry,Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai - 600 077, India.
³ Department of Biochemistry, KSR Institute of Dental Sciences and Research, Thiruchengodu-637215, Indi.
⁴ Department of Public Health Dentistry, Sree Balaji Dental College and Hospital, Pallikaranai, Chennai-600 100, India.
⁵ Central Research Laboratory, Meenakshi Academy of Higher Education and Research (Deemed to be University), Chennai-600 078, India.
⁶ Department of Research, Panimalar Medical College Hospital & Research Institute, Varadharajapuram, Poonamallee, Chennai - 600 123, India.
⁷ Department of Clinical Skills & Simulation, Panimalar Medical College Hospital & Research Institute, Varadharajapuram, Poonamallee, Chennai - 600 123, India.
⁸ Department of Biochemistry and Department of Clinical Skills & Simulation, Department of Research, Panimalar Medical College Hospital & Research Institute, Varadharajapuram, Poonamallee, Chennai - 600 123.
⁹ DBT-BIF Centre, PG & Research Department of Biotechnology & Bioinformatics, Holy Cross College (Autonomous), Trichy, Tamilnadu, India.

Abstract

The mTOR (mammalian or mechanistic Target of Rapamycin) is linked with oral cancer. Therefore, it is of interest to study the molecular docking-based binding of paclitaxel (a FDA approved drug for oral cancer) and its analogues with mTOR. Hence, we report the binding features of 10-Deacetyltaxol, 7-Epi-10-deacetyltaxol, 7-Epi-Taxol and 6alpha-Hydroxypaclitaxel with mTOR for further consideration.

Keywords: analogues; mTOR; molecular docking; oral cancer; paclitaxel.