Molecular docking and in vitro analysis of phytoextracts from B. serrata for antibacterial activities

Ramsi Vakayil; Murugesan Anbazhagan; Gnanendra Shanmugam; Srinivasan Ramasamy; Maghimaa Mathanmohun

doi:10.6026/97320630017667

Molecular docking and in vitro analysis of phytoextracts from B. serrata for antibacterial activities

Bioinformation. 2021 Jul 31;17(7):667-672. doi: 10.6026/97320630017667. eCollection 2021.

Authors

Ramsi Vakayil¹, Murugesan Anbazhagan², Gnanendra Shanmugam³, Srinivasan Ramasamy⁴, Maghimaa Mathanmohun¹

Affiliations

¹ Department of Microbiology, Muthayammal College of Arts and Science, Rasipuram, Namakkal, Tamilnadu, India.
² Department of Botany, Government Arts and Science College, Thiruvannamalai - 606603. Tamilnadu, India.
³ Bioinformatics Division, Origene Biosolutions, Salem 16. Tamilnadu, India.
⁴ Member secretary, Tamil Nadu State Council for Science & Technology, Chennai,Tamilnadu, India.

Abstract

The bioactives of Boswellia serrata have a role in ulcer healing therapies. Eleven bioactive compounds were obtained by GC-MS among which Cholan-24-oic acid, 3,12-bis (acetyl oxy) has a high molecular weight of 490.6719 with a retention time of 26.729. Twenty wound samples were collected aseptically from the labs and hospitals in and around the Namakkal districts of Tamilnadu, India. The antibacterial potential of E.coli showed a maximum inhibition of 27 mm against Tetracycline at 30µg. The ethanolic extract of the B. serrata shows a susceptibility of 19mm towards E. coli at 60µg concentration in MIC. Molecular docking results show the binding energy of Cholan-24-oic acid, 3,12-bis(acetyloxy) -8.6 (kcal/mol) followed by Pyrene, hexadecahydro- -6.7 (kcal/mol), and 5(1H)- Azulenone, 2,4,6,7,8,8a-hexahydro-3,8-dimethyl-4-(1-methylethylidene)-, (8S-cis)- 6.4 (kcal/mol) for further consideration.

Keywords: GCMS; Molecular docking; Plant extract; bioactive compounds.