Table 4 Docking results of most active (antibacterial and antifungal) compounds and standard drugs
Compound | Docking score | Glide energy (kcal/mol) | Interacting amino acid residues |
|---|---|---|---|
p2 | − 5.547 | − 49.479 | Asp177, Gln174, Tyr36, Cys37, Ala39, Asp40, Thr42, Lys84, Gly83, Ser82, Asp80 |
p3 | − 6.513 | − 48.914 | His468, Cys470, Phe463, Leu380, Pro379, Hie378, Thr322, Ser319, Tyr126 |
p4 | − 4.845 | − 54.654 | His47, Gly49, Hie50, Pro53, Gln174, Asp177, Ile200, Asn199, Gln196, Asp195, Gly193, Gly192 |
p6 | − 8.342 | − 45.842 | Tyr126, Leu129, Thr130, Tyr140, Ile139, Cys470, Thr322, Ser319, Thr318 |
Norfloxacin | − 6.18 | − 53.349 | Asp177, Glu174, Leu70, Tyr36, Cys37, Gly38, Ala39, Asp40, Gln190, Val191, Gly192 |
Fluconazole | − 5.847 | − 40.932 | His468, Arg469, Cys470, Ile471, Tyr126, Hie378, Leu380, Leu383, Arg385 |