Essential oil from Cymbopogon citratus exhibits “anti-aspergillosis” potential: in-silico molecular docking and in vitro studies

Bulletin of the National Research Centre

Table 2 Protein target structure, native ligand and active site amino acids

Pdb id	Macromolecule	Native ligand	Interacting active site residues	Cavity
Pdb id	Macromolecule	Native ligand	Interacting active site residues	Area	Volume
4gf8			TYR 454, ASP458, THR456,457, PRO48, 131, LYS459, ASN129, PHE40, SER128, TYR 132,454, TRP306, ALA457, GLN412	939.053	3369.091
5u6m			ASN333, 332, LEU 331, PHE354, LYS415, 419, 334, ARG422, SER332, ALA335,VAL 356	1087.766	1096.959
1jxa			ALA400, VAL399, GLY 505, HIS 504, TYR 304, GLN348, SER 303, LEU 346, LYS 603, GLU 396, GLN 348, CYS300, THR352, 302, GLU 396	1648.961	1198.342