Anti-uropathogenic activity, drug likeness, physicochemical and molecular docking assessment of (E-)-N′-(substituted-benzylidene)-2-(quinolin-8-yloxy) acetohydrazide

Alodeani, Essa Ajmi; Arshad, Mohammad; Izhari, Mohammad Asrar

doi:10.1016/j.apjtb.2015.04.010

Cited by 37 publications

(22 citation statements)

References 38 publications

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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%

Computational screening and biochemical analysis of Pistacia integerrima and Pandanus odorifer plants to find effective inhibitors against Receptor-Binding domain (RBD) of the spike protein of SARS-Cov-2

Paul

Mahmud

Aldahish

et al. 2022

Arabian Journal of Chemistry

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Section: Resultsmentioning

confidence: 99%

Computational screening and biochemical analysis of Pistacia integerrima and Pandanus odorifer plants to find effective inhibitors against Receptor-Binding domain (RBD) of the spike protein of SARS-Cov-2

Paul

Mahmud

Aldahish

et al. 2022

Arabian Journal of Chemistry

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“…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%

A Comparative Study of Gallic Acid, Ellagic Acid, Urolithin A, and Urolithin B with NF-κB Protein as Anti Type 2 Diabetes Mellitus by In Silico

et al. 2020

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Diabetes type 2 is a common disease with clinical symptoms of abnormal insulin secretion. One of the pathways involved in the pathogenic mechanism of Type 2 Diabetes Mellitus (T2DM) is NF-κB pathway. The walnuts contain natural compounds such as gallic acid, ellagic acid, urolithin A, urolithin B, and it is potential to be antioxidants and anti-inflammatory. In this research, we focus on the comparative study of 4 compounds as an inhibitor of NF-κB complex by molecular docking interactions between NF-κB and these ligands as anti-T2DM compounds. The method is preparation of NF-κB protein using Discovery Studio 4.1, preparation of ligand: gallic acid, ellagic acid, urolithin, and urolithin B using Pyrx software. After that, molecular docking of protein-ligand was conducted by using Hex 8.0.0 software, then visualized with Discovery Studio 2019 and then analyzed the bioactivity of the compound through Mollinspiration web, respectively. The result of Mollinspiration shows that 4 compounds have good quality as a drug based on the lipinski 5 rules. The docking results show that four compounds can actively bind to the active site of NF-κB with the different bond energies. Ellagic acid is the most stable compound and the highest activity to inhibit the NF-κB pathway because it has highest binding energy than the other (-228,9 kcal/mol). Ellagic acid is an active polyphenol compound that is good to use as an antidepressant. Based on these comparative studies, ellagic acid has the best potential among the three other compounds in inhibiting NF-κB activity. In addition, all compounds can effectively inhibit the activation and translocation of NF-kB from the cytoplasm to the nucleus so the NF-κB is unable to regulate DNA sequences that encode proinflammatory proteins and then be able to reduce the pathophysiological effects of type 2 diabetes mellitus.

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“…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%

Exploring Flexibility, Intermolecular Interactions and Admet Profiles of Anti-influenza Agent Isorhapontigenin: A Quantum Chemical and Molecular Docking Study

Bangaru

Prasath

Murugesan

et al. 2021

Preprint

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Isorhapontigenin (IRPG) drug emerges as promising efficient inhibitor for H1N1 and H3N2 subtypes which belong to influenza A virus; reported with IC50 value of 35.62 and 63.50 μM respectively. The computed geometrical parameters and vibrational assignments (FT-IR and FT-Raman) are compared with experimental results, these results exhibits good correlation with each other. UV-Vis electronic property reveals that the absorption bands of π→π* transitions, this authorizes that the bands are very strong in the IRPG molecule. The kinetic stability and chemical reactivity of the IRPG molecule was probed through NBO and HOMO-LUMO analysis. Electrophilic and nucleophilic site selectivity of IRPG was explored through MEP map and Fukui function. In molecular docking analysis, the IRPG molecule exhibits the better inhibition constant and binding affinity for H1N1 and H3N2 influenza virus. As a result, the IRPG molecule exposes virtuous biological deeds in nature and it can be performed as a prospective drug candidate for H1N1 and H3N2 viral A influenza.

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Anti-uropathogenic activity, drug likeness, physicochemical and molecular docking assessment of (E-)-N′-(substituted-benzylidene)-2-(quinolin-8-yloxy) acetohydrazide

Cited by 37 publications

References 38 publications

Computational screening and biochemical analysis of Pistacia integerrima and Pandanus odorifer plants to find effective inhibitors against Receptor-Binding domain (RBD) of the spike protein of SARS-Cov-2

Computational screening and biochemical analysis of Pistacia integerrima and Pandanus odorifer plants to find effective inhibitors against Receptor-Binding domain (RBD) of the spike protein of SARS-Cov-2

A Comparative Study of Gallic Acid, Ellagic Acid, Urolithin A, and Urolithin B with NF-κB Protein as Anti Type 2 Diabetes Mellitus by In Silico

Exploring Flexibility, Intermolecular Interactions and Admet Profiles of Anti-influenza Agent Isorhapontigenin: A Quantum Chemical and Molecular Docking Study

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