In silico prediction of anticarcinogenic bioactivities of traditional anti-inflammatory plants used by tribal healers in Sathyamangalam wildlife Sanctuary, India

Figures & data

Fig. 1 Study area of the present study.

Fig. 2 Some identified plants from the present study area.

Table 1 Demographic representation of interviewed tribes by age group in the study area.

Age group of informants (In years)	Local people		Herbalist
	Male (14)	Female (21)	Male	Female
41–50	6	10
51–60	7	5	6	2
61–70	1	6

Table 2 List of biomedical terms used to identify the diseases with its corresponding local terms used by the tribes in the study area.

S. No	Biomedical terms	Local terms
1	Cancer	Katti
2	Uterus tumor	Karpa pai katti
3	Chronic inflammation	Vayitrupun katti
4	Inflammation	Udaleritchal
5	Burns	Theekkaayam
6	Wounds	Kaayam
8	Mouth ulcer	Vaaippun
9	Stomach ache	Vayitruvali
10	Stomach ulcer	Vayitrupun

Table 3 Results obtained from herbalist belongs to the study area.

S. No	Binomial name	Family/vernacular name	Parts used^a	Method of preparation	Ailments treated	Administration route^b	Administration duration	Time require for cure	Total number of citation	UV
1	Abutilon indicum (L.) Sweet	Malvaceae/Thutthi	L	Decoction	Ulcer and tumor in stomach	O	Once a day	60	12	0.60
				Paste	Inflammation and wounds	T	Once a day	48
2	Acorus calamus L.	Acoraceae/Vasampu	Tu	Paste	Inflammation, wounds, cuts and tumors in skin	T	Once a day	36	9	0.40
3	Aristolochia bracteolata Lam.	Aristolochiaceae/Aaduthinnapaalai	L	Juice	Urinary bladder infections, wounds, inflammations and tumor	O	Two days once	58
4	Butea monosperma (Lam.) Taub.	Fabaceae/Porasu maram	B	Powder	Wounds and inflammation	T	Two times a day	48	6	0.46
					Mixed with milk for ulcer and tumor in stomach	O	Two times a day	60
5	Chloroxylon swietenia DC.	Rutaceae/Ven porinji maram	L	Paste	Inflammation, tumors and wounds	T	Once a day	48	4	0.40
6	Clematis gouriana Roxb. ex DC.	Ranunculaceae/Silankodi	L	Powder	Mixed with curd for inflammation and tumors	T	Twice aday	36	8	0.54
7	Diospyros Montana Roxb.	Ebenaceae/Vakanathi	B	Powder	For inflammation of wounds and tumors	T	Once a day	27	5	0.54
8	Gmelina arborea Roxb.	Verbenaceae/Kumali maram	Wp	Paste	For wounds, inflammation and tumors	T	Once a day	36	3	0.49
9	Lawsonia inermis L.	Lythraceae/Marudhani	L	Powder	For skin infections, inflammation, tumor and wounds	T	Twice a day	48	16	0.63
10	Leucas aspera (Willd.) Link	Lamiaceae/Thumpai chedi	L	Juice	To treat stomach and intestinal ulcers and tumors	O	Twice a day	48	15	0.60
			F	Juice	Mixed with onion juice to treat severe ulceration in stomach		Twice a day	60
11	Lycopersicon esculentum Mill.	Solanaceae/Thakkali chedi	L	Paste	For inflammation, tumor, burns and skin infections	T	Thrice a day	60	18	0.63
			Se	Paste	Mixed with milk and applied over Skin tumor		Twice a day	48
12	Madhuca indica J.F.Gmel.	Sapotaceae/Iluppai	B	Decoction	Mixed with honey and used for stomach inflammation and tumor	O	Two days once	36	11	0.66
			B & L	Paste	For skin tumors	T	Once a day	30
13	Mallotus philippensis (Lam.) Müll.Arg.	Euphorbiaceae/Kurangu manjanathi	B	Extract	For stomach ulceration, inflammation and tumor	O	Two days once	27	9	0.46
14	Nelumbo nucifera Gaertn	Nelumbonaceae/Thamarai	Se	Powder	Mixed with curd to cure stomach ulcer and tumor	O	Twice a day	60	19	0.54
15	Nyctanthes arbor-tristis L.	Oleaceae/Pavilamalli	L	Extract	Mixed with salt for stomach tumor and ulcer	O	Once a day	48	20	0.57
16	Polyalthia longifolia(Sonn.) Thwaites	Annonaceae/Nettilingam	B	Decoction	For intestinal inflammation and tumor	O	Once a ay	48	21	0.60
17	Sesamum indicum L.	Pedaliaceae/Ellu chedi	Se	Powder	Mixed with honey for colon infections and tumor	O	Twice a day	48	19	0.54
18	Sida acuta Burm.f.	Malvaceae/Vatta thirupi	L	Powder	Mixed with curd to treat skin inflammation	T	Twice a day	27	15	0.43
				Extract	Stomach tumor	O	Once a day	27
19	Tribulus terrestris L.	Zygophyllaceae/Nerunchi	Se	Decoction	Mixed with salt to cure stomach problems and tumor	O	Twice a day	48	16	0.46
20	Vitex negundo L.	Lamiaceae Nocchi	L	Decoction	Stomach inflammation and tumor	O	Two days once	27	14	0.40

a B-bark, L-leaf, Se-seed, Fl-flower, Wp-whole plant, Tu-Tuber.

b O-oral, T-topical.

Table 4 In silico PASS and admetSAR prediction of compounds from documented plants from the study area.

S. no	Plant name	Reported compounds with details	PASS prediction	Pa	Pi	admetSAR prediction
						A	M	T
1	Abutilon indicum (L.) Sweet	Abruslactone A Pubchem ID: 44575701 Molecular weight: 454.695 g/mol Molecular formula: C30H46O3 SMILES:C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]6(C[C@@H]5OC6=O)C)C)C)C)(C)C)O	Antineoplastic	0.928	0.005	++	++	++
			Apoptosis agonist	0.919	0.004
			Insulin promoter	0.842	0.003
			Hepatoprotectant	0.811	0.004
			Chemopreventive	0.800	0.004
			Antineoplastic (lung cancer)	0.774	0.005
2	Acorus calamus L.	Beta-Asarone Pubchem ID: 5281758 Molecular weight: 208.257 g/mol Molecular formula: C12H16O3 SMILES:C/C=C\C1=CC(=C(C=C1OC)OC)OC	Carminative	0.905	0.008	++	+++	++
			Apoptosis agonist	0.802	0.008
			Antineoplastic	0.729	0.021
3	Aristolochia bracteolataLam.	Aristolochic acid Pubchem ID: 2236 Molecular weight: 341.275 g/mol Molecular formula: C17H11NO7 SMILES:COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O	Antiseptic	0.968	0.002	++	+++	+++
			Respiratory analeptic	0.828	0.007
			Apoptosis agonist	0.821	0.007
4	Butea monosperma (Lam.) Taub.	Butin Pubchem ID: 92775 Molecular weight: 272.256 g/mol Molecular formula: C15H12O5 SMILES:C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O	Membrane integrity agonist	0.953	0.003	++	+++	++
			Antimutagenic	0.848	0.003
			Cytoprotectant	0.796	0.002
5	Chloroxylon swietenia DC.	Skimmianine Pubchem ID: 6760 Molecular weight: 259.261 g/mol Molecular formula: C14H13NO4 SMILES:COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC	Beta glucuronidase inhibitor	0.790	0.002	++	+++	++
			Antineoplastic	0.660	0.033
		Swietenidin B Pubchem ID: 442933 Molecular weight: 205.213 g/mol Molecular formula: C11H11NO3 SMILES:COC1=C(C(=O)NC2=CC=CC=C21)OC	Aspulvinone dimethylallyltransferase inhibitor	0.816	0.028	++	+++	+++
6	Clematis gouriana Roxb. ex DC.	Protoanemonin Pubchem ID: 66948 Molecular weight: 96.085 g/mol Molecular formula: C5H4O2 SMILES:C=C1C=CC(=O)O1	Antileukemic	0.919	0.004	++	++	++
			Antineoplastic	0.911	0.005
7	Diospyros montana Roxb.	Diospyrin Pubchem ID: 308140 Molecular weight: 374.348 g/mol Molecular formula: C22H14O6 SMILES:CC1=CC(=C2C(=C1)C(=O)C(=CC2=O)C3=C(C=C4C(=O)C=CC(=O)C4=C3O)C)O	Antiseptic	0.860	0.004	+++	+++	+
			Antineoplastic	0.852	0.007
			Antimutagenic	0.783	0.004
8	Gmelina arborea Roxb.	Epieudesmin Pubchem ID: 7000209 Molecular weight: 386.444 g/mol Molecular formula: C22H26O6 SMILES:COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC	Antineoplastic	0.807	0.011	+++	++	+
			Cardiovascular analeptic	0.725	0.006
9	Lawsonia inermis L.	Lawsaritol Pubchem ID: 14890646 Molecular weight: 414.718 g/mol Molecular formula: C29H50O SMILES:CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@]34C)O)C)C(C)C	Antihypercholesterolemic	0.971	0.002	++	++	+
			Chemopreventive	0.810	0.004
			Antieczematic	0.806	0.017
		Lawsone Pubchem ID: 6755 Molecular weight: 174.155 g/mol Molecular formula: C10H6O3 SMILES:C1=CC=C2C(=C1)C(=CC(=O)C2=O)O	Vasoprotector	0.821	0.004	+++	++	+
			Antimutagenic	0.805	0.004
			Antineoplastic	0.777	0.015
10	Leucas aspera (Willd.) Link	Oleanolic acid Pubchem ID: 10494 Molecular weight: 456.711 g/mol Molecular formula: C30H48O3 SMILES:C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O	Insulin promoter	0.987	0.001	++	+++	++
			Hepatoprotectant	0.961	0.001
			Chemopreventive	0.937	0.002
			Antinociceptive	0.985	0.001
			Antineoplastic	0.877	0.005
		Ursolic Acid Pubchem ID: 64945 Molecular weight: 456.711 g/mol Molecular formula: C30H48O3 SMILES:C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O	Insulin promoter	0.970	0.001	++	+++	+
			Hepatoprotectant	0.961	0.001
			Chemopreventive	0.929	0.002
			Antiprotozoal	0.915	0.003
11	Lycopersicon esculentum Mill.	Lycopene Pubchem ID: 446925 Molecular weight: 536.888 g/mol Molecular formula: C40H56 SMILES:CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C	Apoptosis agonist	0.934	0.004	++	++	+
			Antineoplastic	0.905	0.005
			Antioxidant	0.848	0.003
12	Madhuca indica J.F.Gmel.	Betulinic acid Pubchem ID: 64971 Molecular weight: 456.711 g/mol Molecular formula: C30H48O3 SMILES:CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O	Hepatoprotectant	0.952	0.002	++	++	+
			Antineoplastic	0.925	0.005
			Antiprotozoal	0.923	0.003
			Chemopreventive	0.835	0.003
			Antineoplastic (melanoma)	0.825	0.003
13	Mallotus philippensis (Lam.) Müll.Arg.	Friedelin Pubchem ID: 91472 Molecular weight: 426.729 g/mol Molecular formula: C30H50O SMILES:C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C	Apoptosis agonist	0.871	0.005	+++	+++	+
			Antineoplastic	0.850	0.007
14	Nelumbo nucifera Gaertn	Nuciferine Pubchem ID: 10146 Molecular weight: 295.382 g/mol Molecular formula: C19H21NO2 SMILES:CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)OC)OC	Antineurotic	0.851	0.009	+++	+++	+
			Antitussive	0.836	0.003
			Antieczematic	0.851	0.010
15	Nyctanthes arbor-tristis L.	Nyctanthic acid Pubchem ID: 12313631 Molecular weight: 440.712 g/mol Molecular formula: C30H48O2 SMILES:CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC=C3[C@]2(CC[C@@]4([C@H]3CC(CC4)(C)C)C)C)C	Hepatoprotectant	0.897	0.002	+++	++	+
			Insulin promoter	0.838	0.004
			Antineoplastic	0.826	0.009
			Chemopreventive	0.814	0.004
16	Polyalthia longifolia (Sonn.) Thwaites	Liriodenine Pubchem ID: 10144 Molecular weight: 275.263 g/mol Molecular formula: C17H9NO3 SMILES:C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53	Neurotransmitter uptake inhibitor	0.888	0.002	++	+++	+
			Antineoplastic	0.786	0.014
			Antineoplastic (colorectal cancer)	0.688	0.005
17	Sesamum indicum L.	Sesamin Pubchem ID: 72307 Molecular weight: 354.358 g/mol Molecular formula: C20H18O6 SMILES:C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6	Membrane integrity agonist	0.931	0.005	+++	++	+
			Antineoplastic	0.797	0.012
			Carminative	0.761	0.004
18	Sida acuta Burm.f.	Vasicinone Pubchem ID: 442935 Molecular weight: 202.213 g/mol Molecular formula: C11H10N2O2 SMILES:C1CN2C(=NC3=CC=CC=C3C2=O)[C@H]1O	Antihypoxic	0.744	0.005	++	++	++
			Antineoplastic (multiple myeloma)	0.564	0.005
19	Tribulus terrestris L.	Harmine Pubchem ID: 5280953 Molecular weight: 212.252 g/mol Molecular formula: C13H12N2O SMILES:CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC	Lysase inhibitor	0.681	0.026	++	++	+
			Preneoplastic conditions treatment	0.628	0.019
20	Vitex negundo L.	Vitexicarpin Pubchem ID: 5315263 Molecular weight: 374.345 g/mol Molecular formula: C19H18O8 SMILES:COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O	Antimutagenic	0.928	0.002	++	++	+
			Apoptosis agonist	0.895	0.004
			Antineoplastic	0.832	0.008

SMILES: Simplified molecular-input line-entry system; Pa: Probable activity, Pi: Probable inactivity; A: Adsorption; M: Metabolism; T: Toxicity.

Table 5 In silico CLC-Pred cell line cytotoxicity prediction of documented plants from the study area.

Plant name	Compounds^a	Cell line	Cell line model type	Affecting parts	Tumor type	Pa	Pi
Abutilon indicum (L.) Sweet	Abruslactone A	MKN-74	Stomach adenocarcinoma cells	Stomach	Adenocarcinoma	0.728	0.004
		MKN-28	Gastric epithelial carcinoma cells	Stomach	Carcinoma	0.513	0.016
		MKN-7	Gastric carcinoma cells	Stomach	Carcinoma	0.522	0.034
Acorus calamus L.	Beta-Asarone	TE-671	Human Rhabdomyosarcoma cell line	Muscle	Sarcoma	0.671	0.005
Butea monosperma	Butin	PC-6	Small cell lung carcinoma cells	Lung	Carcinoma	0.519	0.023
Chloroxylon swietenia DC	Skimmianine Swietenidin B	TE-671	Human Rhabdomyosarcoma cell line	Muscle	Sarcoma	0.551	0.023
		HS 683	Oligodendroglioma cells	Central nervous system	Oligodendroglioma	0.505	0.014
Clematis gouriana Roxb. ex DC.	Protoanemonin	TE-671	Human Rhabdomyosarcoma cell line	Muscle	Sarcoma	0.682	0.005
		NALM-6	Adult B acute lymphoblastic leukemia cells	Haematopoietic and lymphoid tissue	Leukemia	0.545	0.003
Diospyros Montana Roxb.	Diospyrin	HOP-18	Non-small cell lung carcinoma cells	Lung	Carcinoma	0.627	0.003
		NC-H2052	Epithelioid mesothelioma cells	Pleura	Mesothelioma	0.557	0.096
Gmelina arborea Roxb.	Epieudesmin	A549	Lung carcinoma cells	Lung	Carcinoma	0.575	0.046
		PC-6	Small cell lung carcinoma cells	Lung	Carcinoma	0.534	0.022
Lawsonia inermis L.	Lawsaritol Lawsone	MKN-74	Stomach adenocarcinoma cells	Stomach	Adenocarcinoma	0.682	0.006
		MKN-7	Gastric carcinoma cells	Stomach	Carcinoma	0.548	0.023
		TE-671	Human Rhabdomyosarcoma cell line	Muscle	Sarcoma	0.634	0.009
		NC-H2052	Epithelioid mesothelioma cells	Pleura	Mesothelioma	0.501	0.144
Leucas aspera (Willd.) Link	Oleanolic acid Ursolic acid	MKN-74	Stomach adenocarcinoma cells	Stomach	Adenocarcinoma	0.820	0.002
		8505C	Thyroid gland undifferentiated (anaplastic) carcinoma cells	Thyroid	Carcinoma	0.592	0.004
		FaDu	Hypopharyngeal squamous carcinoma cells	Upper aerodigestive tract	Carcinoma	0.505	0.007
		MKN-74	Stomach adenocarcinoma cells	Stomach	Adenocarcinoma	0.756	0.003
		ASPC-1	Pancreatic ductal adenocarcinoma cells	Pancreas	Adenocarcinoma	0.504	0.004
		MKN-7	Gastric carcinoma cells	Stomach	Carcinoma	0.502	0.042
Lycopersicon esculentum Mill.	Lycopene	TE-671	Human Rhabdomyosarcoma cell line	Muscle	Sarcoma	0.803	0.003
		LOX	Breast carcinoma cells	Breast	Carcinoma	0.695	0.018
		IMVI	Melanoma cells	Skin	Melanoma	0.529	0.015
		MKN-74	Gastric carcinoma cells	Stomach	Carcinoma	0.575	0.019
Madhuca indica J.F.Gmel.	Betulinic acid	FaDu	Hypopharyngeal squamous carcinoma cells	Upper aerodigestive tract	Carcinoma	0.794	0.003
		8505C	Thyroid gland undifferentiated (anaplastic) carcinoma cells	Thyroid	Carcinoma	0.724	0.003
		MKN-74	Stomach adenocarcinoma cells	Stomach	Adenocarcinoma	0.654	0.008
		SK-MEL-2	Melanoma cells	Skin	Melanoma	0.560	0.013
Mallotus philippensis (Lam.) Müll.Arg.	Friedelin	MKN-74	Stomach adenocarcinoma cells	Stomach	Adenocarcinoma	0.614	0.013
		H9	T-lymphoid cells	Haematopoietic and lymphoid tissue	Lymphoma	0.507	0.006
Nelumbo nucifera Gaertn	Nuciferine	A549	Lung carcinoma cells	Lung	Carcinoma	0.502	0.060
Nyctanthes arbor-tristis L.	Nyctanthic acid	MKN-74	Stomach adenocarcinoma cells	Stomach	Adenocarcinoma	0.597	0.015
		FaDu	Hypopharyngeal squamous carcinoma cells	Upper aerodigestive tract	Carcinoma	0.521	0.006
Polyalthia longifolia (Sonn.) Thwaites	Liriodenine	A549	Lung carcinoma cells	Lung	Carcinoma	0.675	0.027
		HCT-15	Colon adenocarcinoma cells	Large intestine	Adenocarcinoma	0.613	0.010
		SF-268	Glioblastoma cells	Brain	Glioblastoma	0.529	0.017
Sesamum indicum L.	Sesamin	A549	Lung carcinoma cells	Lung	Carcinoma	0.760	0.016
		Hs 683	Oligodendroglioma cells	Central nervous system	Oligodendroglioma	0.687	0.004
		SF-295	Glioblastoma cells	Central nervous system	Glioblastoma	0.522	0.016
		HCC 2998	Colon adenocarcinoma cells	Colon	Adenocarcinoma	0.506	0.023
		MKN-74	Stomach adenocarcinoma cells	Stomach	Adenocarcinoma	0.505	0.036
Sida acuta Burm.f.	Vasicinone	Hs 683	Oligodendroglioma cells	Central nervous system	Oligodendroglioma	0.562	0.008
		NCI-H2052	Epithelioid mesothelioma cells	Pleura	Mesothelioma	0.588	0.076
		PC-6	Small cell lung carcinoma cells	Lung	Carcinoma	0.530	0.022
		MSTO-211H	Pleural mesothelioma cells	Pleura	Mesothelioma	0.501	0.114
Tribulus terrestris L.	Harmine	SK-LU-1	Lung adenocarcinoma	Lung	Adenocarcinoma	0.508	0.069

a The compounds details were given in Table 4; Pa: Probable activity, Pi: Probable inactivity.