BioMed Research International

Research Article

Exploration of In Vivo and In Vitro Biological Effects of Sonneratia caseolaris (L.) Fruits Supported by Molecular Docking and ADMET Study

Table 5

Binding of different ligands with amino acids of different proteins.
LigandsProteinsInteracting amino acids
Loperamide6DDFAsn127, Arg244, Thr315, Tyr128, Trp318, His319, Ile144, Ile322, Tyr148, Tyr326, Asp147, Trp133, Gln124, Val143
Maslinic acidIle296, Ile322, Val236, Val300, Trp318, Arg211, Thr218, Asp216, Asp147, Asn127, Cys217, Gln124, Trp133, Tyr148, Met151, His297
Oleanolic acidIle296, Ile322, Trp133, Trp318, Gln124, Cys217, Arg211, Asn127, Phe123, Asp147, Met151, Val236, Val300, Tyr148
Luteolin 7-O-β-glucosideCys217, Tyr148, Lys233, Val236, Val300, Tyr326, Asp147, Gln124
Diazepam6HUPAla67, Asn66, Gln200, Val65, Phe201
Oleanolic acidAla119, Ala121, Leu143, Leu145, Phe112, Phe113, Tyr172
Maslinic acidAla119, Ala121, Leu143, Leu145, Phe78, Phe112, Phe113, Tyr172, Arg114, Arg129, Ser116, Thr111
Phytomenadione1A3BVal213, Ser195, Ser214, Trp60D, Trp215, His57, Tyr60A, Ala190, Cys191, Cys220, Glu192, Glu216, Gly216, Gly219, Leu99, Ile174, Asn98
Maslinic acidPro60C, Glu97A, Tyr60A, Gly216, Gly219, Ser195, Ser214, Cys191, Cys220, Glu192, Ile174, Leu99, Trp215, Trp60D
Oleanolic acidCys220, Cys191, Gly216, Gly219, Gly193, Glu192, Glu217, Ser195, Ser214, Trp60D, Trp215, Ile174, Pro60C, Leu99, Tyr60A
LuteolinAla190, Asp189, Arg221, Ser195, Ser214, Glu146, Glu192, Glu219, Gly216, Gly219, Gly226, Cys191, Cys220, Phe227, Tyr228, Val213, His57
Luteolin 7-O-β-glucosideGlu39, Lys60F, Leu41, Leu40, Thr74, Arg73, Asn143
Albendazole7ODNAla12, Ala99, Glu143, Glu183, Ser140, Asn206, Tyr224
Oleanolic acidAsn18, Glu77, Gly81, Gln15, Thr82, Thr223, Thr225, Tyr 83, Tyr224, Val78
LuteolinAla12, Ala180, Asn101, Asn228, Asn206, Gly143, Gln11, Gln15, Glu183, Ile16, Ile171, Ile231, Thr179, Tyr224, Ser178, Leu227
Luteolin 7-O-β-glucosideAla12, Ala99, Asn101, Asn206, Asn228, Asp98, Glu71, Glu183, Gln11, Tyr224
MyricetinAla12, Ala99, Ala100, Ala180, Asn101, Asn206, Asp69, Asp98, Gly10, Gly143, Gly144, Gly146, Gln11, Glu71, Glu183, Ile16, Thr145, Thr179, Tyr224, Ser178, Leu70, Val74
Ellagic acidAla12, Ala99, Gly10, Gly143, Gly146, Asp69, Asp98, Glu71, Gln11, Thr145, Leu70, Tyr224, Ser140, Ser178
R-NyasolAla12, Ala99, Asn101, Asn206, Asn228, Gln11, Gln15, Gly10, Gly142, Gly143, Gly144, Gly146, Thr145, Tyr224, Ile16, Ile171, Glu183, Ser140
Amino acids common for ligands to a particular protein are depicted in bold style.