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

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

V Lakshmi Ranganatha  1 , Mallikarjunaswamy C  2 , Jagadeep Chandra S  3 , Ramith Ramu  4 , Prithvi S Shirahatti  5 , Naveen Kumar  6 , Sowmya Bp  6 , Hussien Ahmed Khamees  7 , Mahendra Madegowda  7 , Shaukath Ara Khanum  8
Affiliations

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

V Lakshmi Ranganatha et al. Bioinformation. .

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.

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Conflict of interest statement

No conflicts of interest associated with this work.

Figures

Figure 1
Figure 1
Synthesis of 2-methyl xanthen-9-one.
Figure 2
Figure 2
Structure of the title molecule: a) ORTEP with the atom-labelling scheme. The displacement ellipsoids are drawn at the 40% probability level. H atoms are shown as small spheres of arbitrary radii, and b) optimized structure at DFT/B3LYP/6-31G(d,p) level.
Figure 3
Figure 3
1HNMR and Mass Spectrum of compound 6.
Figure 4
Figure 4
Binding pose of Xanthone with FtsZ protein (2D) and (3D) after docking studies.
Figure 5
Figure 5
HOMO-LUMO orbitals with energy gap.
Figure 6
Figure 6
Molecular Electrostatic Potential (MEP) of the title compound.
Figure 7
Figure 7
Hirshfeld surface with (I) dnorm, (II) Shape index and (III) Curvedness of the title molecule.
Figure 8
Figure 8
2D fingerprint of the title compound: a) Overall contacts and (b-d) represent decomposition of the contacts of particular pairs of atoms.
See this image and copyright information in PMC

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