. 2020 Mar 25;5(13):7705–7715. doi: 10.1021/acsomega.0c00684

Table 4. Binding Sites and Docking Scores of Emodin and Alaternin along with Reference Compounds in the Modeled Human Vasopressin V_1A Receptor (hV_1AR).

compounds	binding energy (kcal/mol)	no. of H-bonds	H-bond interaction residues	nonpolar interacting residues
AVP^a (agonist)	–9.14	5	Asp202, Glu54, Asp112, Ile330	Trp204, Ile330, Ala101, Ala334, Val132, Met135
SR49059^a (antagonist)	–8.98	5	Gln131, Gln108, Lys128	Phe307, Trp204, Val132, Met135, Met220, Ala334, Ala205, Gln131, Thr333
emodin	–6.36	4	Met135, Gln131, Ala101, Gly337	Val100, Ala101, Ala334, Phe307, Trp304, Met135
alaternin	–6.40	5	Lys128, Gln131, Ser213, Val217, Gln311	Lys128, Met135, Met220, Phe189, Ala205

Arginine vasopressin (AVP) and (2S)1-{(2R,3S)-5-chloro-3-(2-chloro-phenyl)-1-(3,4-dimethoxybenzene-sulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl}pyrrolidine-2-carboxamide (SR49059) were used as reference ligands.

Table 4. Binding Sites and Docking Scores of Emodin and Alaternin along with Reference Compounds in the Modeled Human Vasopressin V1A Receptor (hV1AR).

Table 4. Binding Sites and Docking Scores of Emodin and Alaternin along with Reference Compounds in the Modeled Human Vasopressin V_1A Receptor (hV_1AR).