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Molecular docking analysis of bioactive compounds from Plectranthus amboinicus with glucokinase


Umapathy Vidhya Rekha1, Rama Varadhachariyar2, Ponnulakshmi Rajagopal3, Puja Harie Priya4, Shazia Fathima JH5, Ramajayam Govindan6, Chella Perumal Palanisamy7, Vishnu Priya Veeraraghavan8 & Selvaraj Jayaraman8, *



1Department of Public Health Dentistry, Sree Balaji Dental College and Hospital, Pallikaranai, Chennai-600 100, India; 2Department of Biochemistry, Sri Venkateshwara Dental College and Hospital, Thalambur, Chennai, India; 3Central Research Laboratory, Meenakshi Academy of Higher Education and Research (Deemed to be University), Chennai, India; 4Department of Prosthodontics, Ragas Dental College and Hospital, Uthandi, Chennai, India; 5Department of Oral and Maxillofacial Pathology, Ragas Dental College and Hospitals, Chennai, India; 6Multi Disciplinary Research Unit, Madurai Medical College, Tamilnadu, India; 7State Key Laboratory of Biobased Materials and Green Papermaking, College of Food Science and Engineering, Qilu University of Technology, Shandong Academy of Science, Jinan 250353, China; 8Department of Biochemistry, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai, India; *Corresponding author



Vidhya Rekha Umapathy- E-mail: drvidhyarekha@gmail.com

Rama Varadhachariyar - E-mail: reminara@gmail.com

Ponnulakshmi Rajagopal - E-mail: ramgslaks@gmail.com

Puja Harie Priya - E-mail: puja19601962@gmail.com

Shazia Fathima JH - E-mail: shaziafathimarizwan@gmail.com

Ramajayam Govindan - E-mail: endoibmsramajayam@gmail.com

Chella Perumal Palanisamy - E-mail: perumalbioinfo@gmail.com

Vishnu Priya Veeraraghavan - E-mail: drvishnupriyav@gmail.com

Selvaraj Jayaraman - E-mail: selvarajj.sdc@saveetha.com


Article Type

Research Article



Received January 21, 2022; Revised March 21, 2022; Accepted March 31, 2022, Published March 31, 2022



Natural remedies from medicinal plants are known to be effective and reliable appropriate medicine for illnesses. The current research examined Plectranthus amboinicus’ anti diabetic property by docking the bioactive compounds of certain target proteins. We document the molecular docking analysis of bioactive compounds from Plectranthus amboinicus with protein Glucokinase. Molecular docking experiments were carried out in PyRx software. Results of these docking experiments showed that most of the compounds showed very strong interaction with the target protein Glucokinase. Based on the scoring parameters we have selected best four compounds (Rutin, Salvianolic acid, Luteolin and Salvigenin) which showed very good docking score and hydrogen bond interaction for diabetics.



Diabetes mellitus, Plectranthus amboinicus, Glucokinase, Molecular docking



Rekha et al. Bioinformation 18(3): 261-264 (2022)


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.