Design, synthesis, docking, Hirshfeld surface analysis and DFT calculations of 2-methylxanthen-9-with the FtsZ protein from Staphylococcus aureus

V Lakshmi Ranganatha; Mallikarjunaswamy C; Jagadeep Chandra S; Ramith Ramu; Prithvi S Shirahatti; Naveen Kumar; Sowmya Bp; Hussien Ahmed Khamees; Mahendra Madegowda; Shaukath Ara Khanum

doi:10.6026/97320630017393

Design, synthesis, docking, Hirshfeld surface analysis and DFT calculations of 2-methylxanthen-9-with the FtsZ protein from Staphylococcus aureus

Bioinformation. 2021 Mar 31;17(3):393-403. doi: 10.6026/97320630017393. eCollection 2021.

Affiliations

¹ Department of Chemistry, The National Institute of Engineering, Manandavadi Road, Mysuru 570008, Karnataka, India.
² PG Department of Chemistry, JSS College of Arts, Commerce and Science, Ooty Road, Mysuru - 570025, Karnataka, India.
³ Department of Microbiology, School of Life Sciences, JSS Academy of Higher Education and Research, SS Nagar, Mysuru - 570015, karnataka, India.
⁴ Department of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, SS Nagar, Mysuru - 570015, Karnataka, India.
⁵ Department of Biotechnology, Teresian College, Siddhartha Nagara, Mysuru-570011, karnataka, India.
⁶ Department of Chemistry, Sri Dharmasthala Manjunatheshwara College, Ujire - 574240, karnataka, India.
⁷ Department of Studies in Physics, Manasagangotri, University of Mysore, Mysuru-570006, Karnataka, India.
⁸ Department of Chemistry, Yuvaraja's College (Autonomous), University of Mysore, Mysuru - 570 005, karnataka, India.

Abstract

It is of interest to document the design, synthesis, docking, Hirshfeld surface analysis and DFT calculations of 2-methylxanthen-9-with the FtsZ protein (PDB ID: 3VOB) from Staphylococcus aureus for antimicrobial applications. We report the quantitative structure function data in this context.

Keywords: 2-Methylxanthen-9-one; DFT; Synthesis; antimicrobial; docking.