The descriptors (ionization energy (lP), electron affinity (EA), global hardness (η), electronegativity (χ), electrophilicity index (ω), chemical potential (μ_p), HL gap, electron donating (ω−), electron accepting (ω+), net electrophilicity (Δω±) in eV, and softness (S) in eV⁻¹) for the reference drugs Ref (1–4) and 12 groups of studied inhibitors calculated with the DFT (wB97XD/6-31G(d,p)) method using G09 software.

Complex	IP	EA	η	χ	ω	μ p	HL gap	ω−	ω+	Δω±	S
Ref 1	8.36	0.14	4.11	4.25	2.20	−4.25	8.22	6.31	2.20	8.51	0.240
Ref 2	9.18	0.69	4.24	4.93	2.87	−4.93	8.49	7.05	2.81	9.87	0.240
Ref 3	7.65	0.43	3.61	4.04	2.26	−4.04	7.22	5.84	2.23	8.08	0.280
Ref 4	7.00	1.30	2.85	4.15	3.03	−4.15	5.70	5.58	2.73	8.31	0.350
1a	7.76	0.68	3.54	4.22	1.26	−4.22	7.08	5.99	2.45	8.45	0.282
1b	7.77	0.60	3.58	4.18	1.22	−4.18	7.16	5.97	2.39	8.36	0.279
2a	8.10	0.15	3.98	4.13	1.07	−4.13	7.95	6.11	2.14	8.25	0.252
2b	8.15	0.22	3.97	4.18	1.10	−4.18	7.93	6.17	2.20	8.37	0.252
3-1a	7.55	0.04	3.79	3.76	0.93	−3.76	7.58	5.65	1.86	7.51	0.264
3-1b	7.63	0.02	3.83	3.80	0.95	−3.80	7.65	5.72	1.89	7.61	0.261
3-2a	7.49	0.04	3.77	3.72	0.92	−3.72	7.53	5.61	1.84	7.45	0.266
3-2b	7.60	0.03	3.81	3.78	0.94	−3.78	7.62	5.69	1.88	7.57	0.262
3-3a	7.57	0.03	3.80	3.77	0.94	−3.77	7.60	5.67	1.87	7.54	0.263
3-3b	7.66	0.01	3.84	3.83	0.95	−3.83	7.68	5.74	1.91	7.65	0.260
3-4a	7.66	0.43	4.05	3.62	0.81	−3.62	8.10	5.64	1.59	7.23	0.247
3-4b	7.76	0.42	4.09	3.67	0.82	−3.67	8.17	5.71	1.63	7.34	0.245
4a	8.13	1.77	3.18	4.95	1.93	−4.95	6.36	5.72	1.55	7.27	0.240
4b	8.18	1.89	3.15	5.04	2.01	−5.04	6.29	5.77	1.69	7.46	0.245
4c	8.18	1.88	3.15	5.03	2.00	−5.03	6.31	6.54	3.36	9.91	0.315
5a	7.79	0.20	3.79	3.99	1.05	−3.99	7.58	6.61	3.46	10.07	0.318
5b	7.81	0.20	3.81	4.01	1.06	−4.01	7.61	6.61	3.45	10.06	0.317
6a	7.95	1.07	4.51	3.44	0.66	−3.44	9.02	5.89	2.10	7.99	0.264
6b	8.21	0.78	4.49	3.72	0.77	−3.72	8.99	5.91	2.11	8.02	0.263
7a	7.50	0.89	3.31	4.20	1.33	−4.20	6.61	5.70	1.19	6.89	0.222
7b	7.51	1.03	3.24	4.27	1.41	−4.27	6.48	5.96	1.47	7.43	0.222
8a	7.44	0.19	3.63	3.81	1.00	−3.81	7.25	5.85	2.54	8.39	0.302
8b	7.61	0.47	3.57	4.04	1.14	−4.04	7.15	5.89	2.65	8.54	0.308
9a	8.13	0.94	4.53	3.60	0.71	−3.60	9.07	5.63	2.00	7.63	0.276
9b	8.14	0.41	4.27	3.86	0.87	−3.86	8.54	5.83	2.25	8.08	0.280
9c	8.14	0.19	4.17	3.98	0.95	−3.98	8.33	5.86	1.33	7.19	0.221
10a	8.06	0.16	4.11	3.95	0.95	−3.95	8.22	6.00	1.73	7.73	0.234
10b	8.08	0.11	4.10	3.99	0.97	−3.99	8.19	6.06	1.89	7.95	0.240
10c	8.24	0.17	4.09	4.04	0.97	−4.04	8.41	6.01	1.89	7.90	0.243
11a	8.26	1.22	4.74	3.52	0.65	−3.52	9.48	6.04	1.94	7.98	0.244
11b	8.25	1.21	4.73	3.52	0.65	−3.52	9.46	6.14	1.94	8.07	0.238
11c	8.25	1.03	4.64	3.61	0.70	−3.61	9.28	5.89	1.15	7.04	0.211
12a	7.57	0.29	3.64	3.93	1.06	−3.93	7.28	5.88	1.15	7.04	0.212
12b	7.67	0.39	3.64	4.03	1.12	−4.03	7.28	5.93	1.29	7.23	0.215
12c	7.71	0.47	3.62	4.09	1.16	−4.09	7.24	5.75	2.11	7.86	0.275