Synthesis, Molecular Docking, Molecular Dynamic Simulation Studies, and Antitubercular Activity Evaluation of Substituted Benzimidazole Derivatives

Table 4

The minimum, maximum, and average values of different parameters, RMSD, RMSF, RGyr, and hydrogen bonding of the studied complexes.

	Root-mean-square deviation Å (RMSD)			Root-mean-square fluctuation Å (RMSF)			Radius of gyration (RGyr) Å			Hydrogen bonding
	Min	Max	Avg	Min	Max	Avg	Min	Max	Avg	Min	Max	Avg
Apo KasA protein	1.09	3.36	2.53	0.37	4.83	0.99	19.39	19.62	19.54	—	—	—
7-KasA complex	2.22	2.89	2.33	0.33	5.39	0.87	19.37	19.60	19.53	1.00	3.00	2.69
8-KasA complex	0.84	2.86	2.42	0.36	8.41	1.00	19.36	19.62	19.51	1.00	3.00	1.72

Min: minimum, Max: maximum, Avg: average.