Molecular docking analysis of bioactive compounds from Plectranthus amboinicus with glucokinase

Umapathy Vidhya Rekha; Rama Varadhachariyar; Ponnulakshmi Rajagopal; Puja Harie Priya; J H Shazia Fathima; Ramajayam Govindan; Chella Perumal Palanisamy; Vishnu Priya Veeraraghavan; Selvaraj Jayaraman

doi:10.6026/97320630018261

Molecular docking analysis of bioactive compounds from Plectranthus amboinicus with glucokinase

Bioinformation. 2022 Mar 31;18(3):261-264. doi: 10.6026/97320630018261. eCollection 2022.

Authors

Umapathy Vidhya Rekha¹, Rama Varadhachariyar², Ponnulakshmi Rajagopal³, Puja Harie Priya⁴, J H Shazia Fathima⁵, Ramajayam Govindan⁶, Chella Perumal Palanisamy⁷, Vishnu Priya Veeraraghavan⁸, Selvaraj Jayaraman⁸

Affiliations

¹ Department of Public Health Dentistry, Sree Balaji Dental College and Hospital, Pallikaranai, Chennai-600 100, India.
² Department of Biochemistry, Sri Venkateshwara Dental College and Hospital, Thalambur, Chennai, India.
³ Central Research Laboratory, Meenakshi Academy of Higher Education and Research (Deemed to be University), Chennai, India.
⁴ Department of Prosthodontics, Ragas Dental College and Hospital, Uthandi, Chennai, India.
⁵ Department of Oral and Maxillofacial Pathology, Ragas Dental College and Hospitals, Chennai, India.
⁶ Multi Disciplinary Research Unit, Madurai Medical College, Tamil Nadu, India.
⁷ State 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.
⁸ Department of Biochemistry, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai, India.

Abstract

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.

Keywords: Diabetes mellitus; Glucokinase; Molecular docking; Plectranthus amboinicus.