Design, synthesis, in silico and in vitro antimicrobial screenings of novel 1,2,4-triazoles carrying 1,2,3-triazole scaffold with lipophilic side chain tether

Table 2 Molecular docking results of the target compounds

Compound no.	Minimum binding energy (kcal/mol)	Estimated inhibition constant, Ki = μM (micromolar), nM (nanomolar)
3a	− 6.35	21.99 μM
3b	− 5.72	63.71 μM
3c	− 6.85	9.46 μM
3d	− 6.61	14.20 μM
4a	− 8.03	1.30 μM
4b	− 7.67	2.40 μM
4c	− 7.55	2.94 μM
4d	− 6.88	9.04 μM
5a	− 9.31	150.86 nM
5b	− 7.92	1.57 μM
5c	− 6.33	22.73 μM
5d	− 6.27	25.31 μM
6a	− 9.24	167.77 nM
6b	− 9.77	69.47 nM
6c	− 10.33	26.60 nM
6d	− 10.49	20.57 nM
7a	− 8.86	320.85 nM
7b	− 9.27	159.60 nM
7c	− 9.30	151.56 nM
7d	− 9.23	170.12 nM
Ciprofloxacin	− 6.28	24.97 μM

ISSN: 2661-801X