Synthesis, Characterization and In Vitro Anticancer Activity of C-5 Curcumin Analogues with Potential to Inhibit TNF-α-Induced NF-κB Activation

Table 2

Molinspiration calculations of new curcumin analogues (3a–3p).

Compound	Molecular properties calculations						Drug likeness properties predictions
	M.W.	𝑚𝑖log𝑃	TPSA Å^2	OH–NH interaction	N violation	Vol.	GPCR	ICM	KI	NRL	PI	EI
3a	532	5.905	93	2	2	486	−0.12	−0.50	−0.25	−0.12	−0.08	−0.17
3b	601	7.213	93	2	2	513	−0.17	−0.65	−0.35	−0.24	−0.12	−0.29
3c	601	7.261	93	2	2	513	−0.16	−0.65	−0.35	−0.23	−0.11	−0.41
3d	690	7.523	93	2	2	522	−0.22	−0.69	−0.37	−0.29	−0.15	−0.30
3e	568	6.232	93	2	2	496	−0.16	−0.66	−0.33	−0.21	−0.10	−0.27
3f	588	5.634	93	2	2	552	−0.28	−0.88	−0.50	−0.39	−0.19	−0.17
3g	622	5.775	185	2	3	5.33	−0.45	−1.11	−0.75	−0.66	−0.26	−0.60
3h	592	5.085	112	2	2	537	−0.27	−0.88	−0.49	−0.42	−0.15	−0.42
3i	682	4.954	263	2	2	584	−0.85	−1.74	−1.28	−1.25	−0.56	−1.13
3j	648	4.814	112	2	1	603	−0.59	−1.42	−0.94	−0.89	−0.40	−0.82
3k	661	6.440	112	2	2	564	−0.39	−1.11	−0.69	−0.63	−0.25	−0.61
3l	560	5.307	93	2	2	520	−0.11	−0.61	−0.34	−0.29	0.02	−0.22
3m	588	6.204	93	2	2	553	−0.22	−0.84	−050	−0.46	−0.05	−0.39
3n	620	5.421	112	2	2	571	−0.34	−1.06	−0.68	−0.66	−0.12	−0.55
3o	648	5.384	112	2	2	604	−0.54	−1.39	−0.94	−0.95	−0.28	−0.81
3p	680	4.601	130	2	2	622	−0.74	−1.68	−1.21	−1.23	−0.41	−1.04
Curcumin	368	2.303	93	2	0	332	−0.06	−0.20	−0.26	0.12	−0.14	−0.08

GPCRL: GPCR ligand; ICM: ion channel modulator; KI: kinase inhibitor; NRL: nuclear receptor ligand; PI: protease inhibitor; EI: enzyme inhibitor.