Molecular docking studies of some selected gallic acid derivatives against five non-structural proteins of novel coronavirus

Umar, Haruna Isiyaku; Siraj, Bushra; Ajayi, Adeola; Jimoh, Tajudeen O.; Chukwuemeka, Prosper Obed

doi:10.1186/s43141-021-00120-7

Journal of Genetic Engineering and Biotechnology

Table 5 ADMET properties of best hits compounds with remdesivir. ADMET was predicted using the AdmetSAR server

From: Molecular docking studies of some selected gallic acid derivatives against five non-structural proteins of novel coronavirus

Class	Properties	3-O-(galloylglucoside)	4-O-(galloylglucoside)	Epicatechin gallate	Remdesivir	Dexamethasone
Absorption	Caco-2 permeability	Negative	Negative	Negative	Negative	Positive
	Human intestinal absorption	Negative	Negative	Positive	Positive	Positive
	Human oral bioavailability	Negative	Negative	Negative	Negative	Negative
	Pgp-inhibitor	Negative	Negative	Negative	Positive	Negative
	Pgp-substrate	Negative	Negative	Negative	Positive	Positive
Distribution	PPB (plasma protein binding)	Moderately high (95.31%)	Moderately high (94.27%)	High (102.20%)	Very high (118.2%)	High (100%)
Distribution	BBB (Blood–brain barrier)	Negative	Negative	Negative	Positive	Positive
Metabolism	CYP450 1A2 inhibition	Negative	Negative	Negative	Negative	Negative
	CYP450 3A4 inhibition	Negative	Negative	Negative	Negative	Negative
	CYP450 3A4 substrate	Negative	Negative	Positive	Positive	Positive
	CYP450 2C9 inhibition	Negative	Negative	Negative	Negative	Negative
	CYP450 2C9 substrate	Negative	Negative	Negative	Negative	Negative
	CYP450 2C19 inhibition	Negative	Negative	Negative	Negative	Negative
	CYP450 2D6 inhibition	Negative	Negative	Negative	Negative	Negative
	CYP450 2D6 substrate	Negative	Negative	Negative	Negative	Negative
	CYP inhibitory promiscuity	Negative	Negative	Negative	Negative	Negative
	UGT catalyzed	Positive	Positive	Negative	Negative	Positive
	Sub-cellular localization	Mitochondria	Mitochondria	Mitochondria	Lysosomes	Mitochondria
Toxicity	Acute oral toxicity (kg/mol)	2.5726	2.5958	2.3672	3.4279	2.486
	Ames mutagenicity	Negative	Negative	Negative	Negative	Negative
	Carcinogens	Negative	Negative	Negative	Negative	Negative
	Human hepatotoxicity	Positive	Negative	Positive	Positive	Negative

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