2015
DOI: 10.1016/j.apjtb.2015.04.010
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Anti-uropathogenic activity, drug likeness, physicochemical and molecular docking assessment of (E-)-N′-(substituted-benzylidene)-2-(quinolin-8-yloxy) acetohydrazide

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Cited by 39 publications
(22 citation statements)
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“…The molecular weights of the three potential compounds were 410.686, 394.687, and 412.702 g/moL for 28-demethyl-beta-amyrone, 24-Noroleana-3,12-diene, and stigmasterol, respectively. To be a plausible drug candidate, a compound’s H-bond acceptors and H-bond donors should not be more than ten and five, respectively, according to the Lipinski rule of five ( Alodeani et al., 2015 ). The numbers of H-bond acceptors were 1, 0, and 1, and the H-bond donors were 0, 0, and 1 for 28-demethyl-beta-amyrone, 24-Noroleana-3,12-diene, and stigmasterol, respectively.…”
Section: Resultsmentioning
confidence: 99%
“…The molecular weights of the three potential compounds were 410.686, 394.687, and 412.702 g/moL for 28-demethyl-beta-amyrone, 24-Noroleana-3,12-diene, and stigmasterol, respectively. To be a plausible drug candidate, a compound’s H-bond acceptors and H-bond donors should not be more than ten and five, respectively, according to the Lipinski rule of five ( Alodeani et al., 2015 ). The numbers of H-bond acceptors were 1, 0, and 1, and the H-bond donors were 0, 0, and 1 for 28-demethyl-beta-amyrone, 24-Noroleana-3,12-diene, and stigmasterol, respectively.…”
Section: Resultsmentioning
confidence: 99%
“…All four compounds have a miLogPa value below 4 which indicates that the five compounds have a high permeability to cells. Urolithin A and Ellagic Acid have drug-like properties of nuclear receptors ligand and enzyme inhibitors [10]. According to Chemapalli (2019), using the CASTp program it was found that NF-κB has active sites on the following amino acid residues : Arg33, Tyr36, Lys37, Cys38, Glu39, Arg124, Lya122, Asp125, Glu128, Ala129, Val121, Gln132, Asn186, Lys218, Lys218, Arg246, Tyr357, Val358, Glu360, His441, Val442, Lys123, Thr443, Lys444, Lys503, Glu504, Ser508, Lys541, Arg605 Gln606, Ala542.…”
Section: Resultsmentioning
confidence: 99%
“…The computed druglikeness values are listed in Table 7. The orally active drugs must obey the following criteria, the H bond donors (OH and NH groups) are not more than 5 (IRPG holds 3), the H bond acceptors (N and O) are not more than 10 (2*5) (IRPG holds 4), the octanol-water partition coefficient or High lipophilicity log p is less than or equal to 5 (IRPG holds 2.80), the molecular weight of the molecule is under 500 g/mol (IRPG holds 258.27 g/mol), van der Waals bumps topological polar surface area is less than 140 Å 2 (IRPG holds 69.92 Å 2 ) and number of rotatable bonds is less than 10 (IRPG holds 3) [60]. Hence the molecule IRPG obeys the Lipinski's rule of five, this reveals that the bioavailability is good and it is confirmed as suitable oral drug candidate for humans.…”
Section: Druglikeness Propertiesmentioning
confidence: 99%