Pharmacophore study, molecular docking and molecular dynamic simulation of virgin coconut oil derivatives as anti-inflammatory agent against COX-2

Jack, Kho Swen; Asaruddin, Mohd Razip Bin; Bhawani, Showkat Ahmad

doi:10.1186/s40538-022-00340-0

Chemical and Biological Technologies in Agriculture

Table 9 ADMET calculation of MCM, MCFA and reference drug

From: Pharmacophore study, molecular docking and molecular dynamic simulation of virgin coconut oil derivatives as anti-inflammatory agent against COX-2

ADMET predicted profile—classification
Model	Result	Probability
Model	Result	MCM	MCFA	Caproic	Aspirin	Paracetamol	Ibuprofen
Absorption
Blood–brain barrier	BBB +	0.5794	0.9488	0.9657	0.9376	0.9544	0.9619
Human intestinal absorption	HIA +	0.9310	0.9888	0.9867	0.9645	0.9921	0.9927
Caco-2 permeability	Caco2-	0.6062	0.8326	0.8092	0.6607	0.8285	0.8866
P-glycoprotein substrate	Substrate	0.6014	0.6321	0.6103	0.6850 (non)	0.8202 (non)	0.7590 (non)
P-glycoprotein inhibitor	Non-inhibitor	0.8441	0.9598	0.9618	0.9118	0.9820	0.9705
	Non-inhibitor	0.7798	0.9277	0.9651	0.9615	0.9781	0.9323
Renal organic cation transporter	Non-inhibitor	0.9135	0.9266	0.9360	0.9140	0.9292	0.9323
Distribution
Subcellular localization	Mitochondria	0.7898	0.5152	0.5379	0.9369	0.7695	0.6974
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8889	0.7886	0.7728	0.7518	0.7259	0.7594
CYP450 2D6 substrate	Non-substrate	0.8304	0.8956	0.8966	0.9116	0.8918 (sub)	0.9116
CYP450 3A4 substrate	Non-substrate	0.6858	0.6982	0.6955	0.7225	0.5554	0.6877
CYP450 1A2 inhibitor	Non-inhibitor	0.6657	0.8326	0.8055 (inhibitor)	0.9046	0.9045	0.9045
CYP450 2C9 inhibitor	Non-inhibitor	0.8948	0.8808	0.8977	0.9071	0.9070	0.9305
CYP450 2D6 inhibitor	Non-inhibitor	0.9128	0.9554	0.9504	0.9576	0.9755	0.9231
CYP450 2C19 inhibitor	Non-inhibitor	0.8693	0.9578	0.9474	0.9445	0.9161	0.9881
CYP450 3A4 inhibitor	Non-inhibitor	0.8425	0.9484	0.9531	0.9611	0.8496	0.9655
CYP inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.9642	0.9647	0.9587	0.9557	0.8842	0.9691
Excretion
Toxicity
Human ether-a-go-go-related gene inhibition	Weak inhibitor	0.9652	0.9322	0.9515	0.9433	0.9717	0.9719
	Non-inhibitor	0.6466	0.8868	0.8971	0.9799	0.9597	0.9734
AMES toxicity	Non-AMES toxic	0.9132	0.9865	0.9850	0.9326	0.8767	0.9894
Carcinogens	Non-carcinogens	0.7897	0.6452	0.6359	0.8356	0.7654	0.5553 (carcinogen)
Fish toxicity	High FHMT	0.8950	0.9144	0.7928	0.9391	0.6816	0.9471
Tetrahymena pyriformis toxicity	High TPT	0.9891	0.9990	0.9766	0.8519	0.6528	0.9961
Honey bee toxicity	High HBT	0.6262	0.6691	0.6652	0.7453	0.6871	0.7451
Biodegradation	Ready biodegradable	0.9480	0.8795	0.8962	0.9067	0.6342	0.5142
Acute oral toxicity	IV	0.6566 IV	0.6378 IV	0.8226 III	0.7260 II	0.8429 III	0.8084 III
Carcinogenicity (Three-class)	Non-required	0.7095	0.7057	0.6773	0.7139	0.4806 (warning)	0.7313

ADMET predicted profile—regression
Model	Value	Unit
Absorption
Aqueous solubility	LogS	− 2.0181	− 3.5022	− 2.0177	− 1.7826	− 1.1313	− 3.9041
Caco-2 permeability	LogPapp, cm/s	0.0083	1.3950	1.4589	0.5054	1.5175	1.7486
Distribution
Metabolism
Excretion
Toxicity
Rat acute Toxicity	LD50, mol/kg	0.8172	1.3275	1.6604	2.6386	1.8596	2.3092
Fish toxicity	pLC50, mg/L	2.5412	1.8920	2.6304	− 0.1352	2.7860	1.3122
Tetrahymena pyriformis toxicity	pIGC50, ug/L	0.8291	0.3852	− 0.3351	0.2236	− 0.6949	1.3858

Back to article page