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Table 1 Molecular docking of fungal receptors with citral

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

Fungal receptor

Dock score

Interacting residues within 4 A˚ radius

 

Score

Area

ACE

Transformation

Water bridge

Hydrophobic interactions

Hydrogen bonds

Chitin synthase

3288

347.80

− 77.93

− 0.04 0.77 − 2.94 − 5.19 − 29.99 14.59

TYR25, PRO177

UDP-glucosyltransferase

3416

410.80

− 78.29

3.13 − 0.12 0.57 66.51 76.17 60.31

MET58

PHE40, ALA457

Glucosamine-6-phosphate synthase

3778

421.90

− 68.28

2.08 0.98 − 0.27 3.02 26.91 80.05

LY35, THR37

SER101, ASN 103