Table 4.

Summary of QSAR studies and associated pharmacological effect of spice's bioactives.

S. No.	Active compound	Analogues	Conc./IC50 obtained	Pharmacological effects	Molecular targets	References
1.	Curcumin	Bisdemethoxycurcumin	10–40 μM	Cytotoxicity against ovarian cancer, CCL4-induced hepatotoxicity in rats, Colon cancer	COX-2, matrix metalloproteinase, STAT3 and Notch signaling, PI3K/Akt and Wnt/β-catenin pathway	Gupta et al. (2017)
		Demethoxycurcumin	20 μM	Combating lead-induced neurotoxicity in rats, proliferation of breast cancer cells
		Tetrahydrocurcumin	34–112.5 μM	Suppression of COX-dependent arachidonic acid metabolism, intrinsic apoptosis pathway in breast cancer
		Hydrazinocurcumin	NR	Inhibition of colon cancer via suppression the cell cycle
2.	Cinnamaldehyde	End products obtained after cinnamaldehyde metabolism by cytochrome-P450	2.5 μM/ml	Non-genotoxic and low toxicity towards hASCs	May bind to DNA and proteins	Absalan et al. (2017)
3.	Eugenol	End products obtained after eugenol metabolism by cytochrome-P450	0.1 μg/ml	Non-genotoxic but carcinogenic and mutagenic and low-toxic in nature towards hASCs	May bind to DNA and proteins	Absalan et al. (2017)
		4-[(2S)-2,3-dihydroxypropyl]-2-methoxyphenyl 2-hydroxybenzoate	26.56 μmol/ml - 286.81 μmol/ml	Significantly inhibited Bcl-2 expression in HT29 colon cancer	Hydrophobic nature plays important role	Fadilah et al. (2020)
4.	Orientin	Fenofibryl glucuronide	100 μg/ml (202.389 μM)	Results showed 41% cell mortality of HepG2 cells after an exposure of 96 h	Due to its anti proliferative properties	Sharma et al. (2016)
5.	Indole	HNPMI	10–100 μM	Inducing anti-proliferative and PCD of breast cancer cells	Downregulation of PI3K/S6K1 genes via the upregulation of epidermal growth factor receptor (EGFR)	Palanivel et al. (2020)
6.	Ursolic acid	6r and 6q compounds	NR	Significant anticancer properties against T24 cell lines of bladder cancer	Down regulation of NF-κB signalings	Yadav et al. (2019)
7.	Sulforaphane	NR	NR	Upregulation of NAD(P)H:quinone oxidoreductase 1 (NQO1) (carcinogen detoxification enzyme)	Kelch-like erythroid cell derived protein with CNC homology [ECH]-associated protein-1 (Keap-1)-[NF-E2]-related factor-2 (Nrf-2) pathway	Vaghefinezhad et al. (2021)
8.	Different phytochemicals from Brassicaceae	Glucoraphanin	pIC50 = 4.28 μm	Prevent tumor inflammation	NF-κB inducing kinase	Devi et al. (2017)
9.	Myristicin	6-allyl-4-phenoxybenzo[d][1,3]dioxole (M1)	Log P = 3.97	Antioxidant effect (Due to large number of electrons attributed to higher polarity)	More solubility in water as antioxidant drug due to its highest log P value	Muliadi et al. (2021)
10.	Piperic acid	2- (3,4-dihydroxyphenyl)ethyl ester	17 μM	Tumor specificity and cytotoxicity	Induced PCD and breakdown of caspase-3	Sakagami et al. (2017)
11.	Rosmarinic acid	Derivatives formed via the substitution of metal ions sodium with silver and amines with imidazole	IC50 > 200 μg/ml	Anti-glioblastoma	Upregulation of caspases 3,7,8 & 9, to induce PCD and modification of IL-17A downstream angiogenesis signalings	Khan et al. (2019)
12.	Capsazepine	N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide and N-benzyl-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide	IC50 < 15 μM	HeLa cervical cancer	Target transient receptor potential vanilloid subtype 1 (TRPV1)	De et al. (2019)
13.	Cardamonin	Cu(II) complex of cardamonin: [Cu(C16H13O4)2(H2O)2]·2H2O	IC50 = 13.2 μM (A549 cell lines) IC50 = 13.2 μM (HK1 cells)	Anticancer activity against lung cancer and NPC cells	Caspases mediated DNA damage, cell cycle arrest and resulted PCD as well as suppression of mTOR signalings	Break et al. (2018)

NR* = Not reported.