SwissADME studies and Density Functional Theory (DFT) approaches of methyl substituted curcumin derivatives

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dc.contributor.authorAfridi, Muhammad Bilal
dc.contributor.authorSardar, Haseeba
dc.contributor.authorSerdaroglu, Goncagul
dc.contributor.authorShah, Syed Wadood Ali
dc.contributor.authorAlsharif, Khalaf F.
dc.contributor.authorKhan, Haroon
dc.date.accessioned2024-10-26T18:07:29Z
dc.date.available2024-10-26T18:07:29Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractResearch suggests curcumin's safety and efficacy, prompting interest in its use for treating and preventing various human diseases. The current study aimed to predict drag ability of methyl substituted curcumin derivatives (BL1 to BL4) using SwissADME and Density Functional Theory (DFT) approaches. The curcumin derivatives investigated mostly adhere to Lipinski's rule of five, with molecular properties including MW, F. Csp3, nHBA, nHBD, and TPSA falling within acceptable limits. The compounds demonstrating high lipophilicity while poor water solubility. The pharmacokinetic evaluation revealed favorable gastrointestinal absorption and bloodbrain barrier permeation while none were identified as substrates for P-glycoprotein, however, revealed inhibitory actions against various cytochrome P450 enzymes. Additionally, all derivatives exhibited a consistent bioavailability score of 0.55. Similarly, the DFT computations of the compounds of the curcumin derivatives were conducted at B3LYP/6-311 G** level to predict and then assess the key electronic characteristics underlying the bioactivity. Accordingly, the BL4 molecule (Delta Egap= 4.105 eV) would prefer to interact with the external molecular system more than the other molecules due to having the biggest energy gap. The Delta Nmax (2.328 eV) and Delta epsilon back-donat. (-0.446 eV) scores implied that BL1 would have more charge transfer capability and the lowest stability via back donation among the compounds. In short, the derivative (BL1 to BL4) exhibited strong extrinsic therapeutic properties and therefore stand eligible for further in vitro and in vivo studies.
dc.description.sponsorshipTaif University, Saudi Arabia [TU-DSPP-2024-26]
dc.description.sponsorshipThe authors extend their appreciation to Taif University, Saudi Arabia, for supporting this work through project number (TU-DSPP-2024-26) .
dc.identifier.doi10.1016/j.compbiolchem.2024.108153
dc.identifier.issn1476-9271
dc.identifier.issn1476-928X
dc.identifier.pmid39067349
dc.identifier.scopus2-s2.0-85199506681
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.compbiolchem.2024.108153
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29532
dc.identifier.volume112
dc.identifier.wosWOS:001284211400001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherElsevier Sci Ltd
dc.relation.ispartofComputational Biology and Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectCurcumin Derivatives
dc.subjectSwissADME
dc.subjectpharmacokinetic properties
dc.subjectDFT studies
dc.titleSwissADME studies and Density Functional Theory (DFT) approaches of methyl substituted curcumin derivatives
dc.typeArticle

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