In silico drug-like properties prediction and in vivo antifungal potentials of Citrullus lanatus seed oil against Candida albicans

Apeh, Victor Onukwube; Njoku, O. U.; Nwodo, Fred O. C.; Chukwuma, Ifeoma Felicia; Adegboyega, Abayomi Emmanuel

doi:10.1016/j.arabjc.2021.103578

Cited by 13 publications

(6 citation statements)

References 24 publications

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“…Moreover, Apeh et al (2022) found that palmitic acid could act on SAP-5, a molecular target related to the antifungal effect. Also, Sandeep et al (2012) reported that palmitic acid is an inhibitor of topoisomerase I in cancer cells.…”

Section: Discussionmentioning

confidence: 99%

Antioxidant and antimicrobial potential of two extracts from Capparis spinosa L. and Rumex nervosus and molecular docking investigation of selected major compounds

AlMousa

AlFaris²,

Alshammari³

et al. 2022

Saudi Journal of Biological Sciences

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Section: Discussionmentioning

confidence: 99%

Antioxidant and antimicrobial potential of two extracts from Capparis spinosa L. and Rumex nervosus and molecular docking investigation of selected major compounds

AlMousa

AlFaris²,

Alshammari³

et al. 2022

Saudi Journal of Biological Sciences

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“…Drug-likeness is a medicinal property employed in drug discovery to predict the pharmacokinetics-related failure of drugs in clinical trials with high precision. 54 , 55 This study investigated the drug-likeness of the top-scoring compounds, taking into consideration the “Rule of 5” (RO5) (MW < 500, Log P ⩽ 5, HBA ⩽ 10, and HBD ⩽ 5) by Lipinski et al 33 in addition to Veber et al 34 rule of Not < 5 and TPSA ⩽ 140 A 2 . Interestingly, all the compounds meet the RO5 and Veber rules, but rutin and their oral availability were also confirmed by their favorable bioavailability score (0.55%), which suggests that they are good oral drugs for the treatment of DM.…”

Section: Discussionmentioning

confidence: 99%

Phytochemical Characterization, Functional Nutrition, and Anti-Diabetic Potentials of Leptadenia hastata (pers) Decne Leaves: In Silico and In Vitro Studies

Chukwuma

Nworah

Apeh³

et al. 2022

Bioinform Biol Insights

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The geometrical increase in diabetes mellitus (DM) and the undesirable side effects of synthetic drugs have intensified efforts to search for an effective and safe anti-diabetic therapy. This study aimed to identify the antioxidant and anti-diabetic agents in the ethanol extract of Leptadenia hastata (EELH). The phytochemicals, antioxidant vitamins, and minerals present in EELH were determined using standard procedures to achieve this aim. Gas chromatography coupled with mass spectroscopy and flame ionization detector (GC-MS/GC-FID) was employed to identify bioactive compounds. An e-pharmacophore model was generated from the extra precision, and energy-minimized docked position of standard inhibitor, acarbose onto human pancreatic amylase (HPA, PDB-6OCN). It was used to screen the GC-MS/GC-FID library of compounds. The top-scoring compounds were subjected to glide XP-docking and prime MM-GBSA calculation with the Schrodinger suite-v12.4. The Adsorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) prediction of the best-fit compounds was made using SwissADME and PROTOX-II webservers. Further validation of the docking results was performed with the in vitro analysis of the α-amylase and α-glucosidase inhibitory activities. EELH contains appreciable amounts of antioxidant and anti-diabetic phytoconstituents. The top-4 scoring compounds (rutin, epicatechin, kaempferol, and naringenin) from the EELH phytochemical library interacted with amino acid residues within and around the HPA active site. The ADMET prediction shows that epicatechin, kaempferol, and naringenin had favorable drug-likeness, pharmacokinetic properties, and a good safety profile. EELH demonstrated good inhibitory actions against α-amylase and α-glucosidase with 1C50 values of 14.14 and 4.22 µg/mL, respectively. Thus, L hastata phytoconstituents are promising novel candidates for developing an anti-diabetic drug.

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“…In the drug discovery and development process, about 50 and 40 % of drug candidates failed clinical trials due to unacceptable efficacy and toxicity, respectively [48]. Recently, in silico models such as SwissADME and PROTOX-II web servers are employed in drug development to predict the druggability and safety of drug candidates with high precision thereby saving time and cost of developing drugs that will fail clinical trials [25,49]. Drug likeness prediction of the test compounds was conducted based on the rule of five (RO5) by Lipinski et al [50] which states that an orally active drug must not violate more than one of these criteria's viz MW ≤ 500, HBD ≤ 5, HBA ≤ 10 and log P ≤ 5.…”

Section: Discussionmentioning

confidence: 99%

Potential Inhibitors of EGFR Tyrosine Kinase from <em>Scutellaria baicalensis</em>: A Cheminformatics and Molecular Docking Studies

Yusuf¹,

Adegboyega²,

Yakubu³

et al. 2022

Preprint

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Epidermal Growth Factor Receptor (EGFR) tyrosine kinase is a cell surface receptor whose overexpression has been associated with different types of cancers including brain cancer (glioblastoma multiforme). The ability of the extract of Scutellaria baicalensis to inhibit the proliferation of malignant glioma cells have been reported. Thus, in this study we report the identification of 307 bioactive constituents responsible for the anti-glioblastoma multiforme effect from S. baicalensis using in silico studies such as molecular docking, binding free energy calculations, pharmacophore modelling, induced-fit docking, gene enrichment analysis, molecular dynamic simulations and AD-MET predictions. A total of 307 chemical constituents of S. baicalensis were screened and the top 10 scoring compounds indicated different binding affinities ranging from -9.010 to -6.427 kcal/mol towards the EGFR tyrosine kinase; Ganhuangenin, 5,7,2',5'-tetrahydroxyflavone, (2R)-2-(2,6-dihydroxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol, and tenaxin I possess higher binding affinities (-9.010 to -8.649 kcal/mol) compared to the standard ligand, erlotinib having -8.539 kcal/mol. The

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In silico drug-like properties prediction and in vivo antifungal potentials of Citrullus lanatus seed oil against Candida albicans

Cited by 13 publications

References 24 publications

Antioxidant and antimicrobial potential of two extracts from Capparis spinosa L. and Rumex nervosus and molecular docking investigation of selected major compounds

Antioxidant and antimicrobial potential of two extracts from Capparis spinosa L. and Rumex nervosus and molecular docking investigation of selected major compounds

Phytochemical Characterization, Functional Nutrition, and Anti-Diabetic Potentials of Leptadenia hastata (pers) Decne Leaves: In Silico and In Vitro Studies

Potential Inhibitors of EGFR Tyrosine Kinase from <em>Scutellaria baicalensis</em>: A Cheminformatics and Molecular Docking Studies

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