Synthesis, Molecular Docking, MEP and SAR Analysis, ADME-Tox Predictions, and Antimicrobial Evaluation of Novel Mono- and Tetra-Alkylated Pyrazole and Triazole Ligands

Table 5

Score, interactions, and bond length obtained for compounds 12 and 13 with MGL enzyme.

Entry	ΔGbinding in kcal/mol	Interactions	Bond length (Å)
12	−0.86	CH3—H(Llp210); C(N-C-N)—H(Cys115); CH3—H(Gln348); 5-ring—H(Thr354); CH3—O(Thr354); 5-ring—H(Arg374)	2.29; 2.32; 2.44; 2.79; 2.80; 3.67
13	−6.71	CH3—H(Gln348)); C(N-C-N)—H(Cys115); 5-ring—H(Gly114)	2.25; 2.33; 2.65