BioMed Research International / 2014 / Article / Tab 2

Research Article

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 calculationsDrug likeness properties predictions
M.W. TPSA OH–NH interactionN violationVol.GPCRICMKINRLPIEI

3a5325.9059322486−0.12−0.50−0.25−0.12−0.08−0.17
3b6017.2139322513−0.17−0.65−0.35−0.24−0.12−0.29
3c6017.2619322513−0.16−0.65−0.35−0.23−0.11−0.41
3d6907.5239322522−0.22−0.69−0.37−0.29−0.15−0.30
3e5686.2329322496−0.16−0.66−0.33−0.21−0.10−0.27
3f5885.6349322552−0.28−0.88−0.50−0.39−0.19−0.17
3g6225.775185235.33−0.45−1.11−0.75−0.66−0.26−0.60
3h5925.08511222537−0.27−0.88−0.49−0.42−0.15−0.42
3i6824.95426322584−0.85−1.74−1.28−1.25−0.56−1.13
3j6484.81411221603−0.59−1.42−0.94−0.89−0.40−0.82
3k6616.44011222564−0.39−1.11−0.69−0.63−0.25−0.61
3l5605.3079322520−0.11−0.61−0.34−0.29 0.02−0.22
3m5886.2049322553−0.22−0.84−050−0.46−0.05−0.39
3n6205.42111222571−0.34−1.06−0.68−0.66−0.12−0.55
3o6485.38411222604−0.54−1.39−0.94−0.95−0.28−0.81
3p6804.60113022622−0.74−1.68−1.21−1.23−0.41−1.04
Curcumin3682.3039320332−0.06−0.20−0.260.12−0.14−0.08

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

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