Detailed Electronic Structure, Physico-Chemical Properties, Excited State Properties, Virtual Bioactivity Screening and SERS Analysis of Three Guanine Based Antiviral Drugs Valacyclovir HCl Hydrate, Acyclovir and Ganciclovir

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dc.authoridThomas, Renjith/0000-0003-0011-633X
dc.authoridMary, Y.Sheena/0000-0002-9082-3670
dc.authoridAl-otaibi, jsmelah/0000-0002-6017-5158
dc.contributor.authorAl-Otaibi, Jamelah S.
dc.contributor.authorMary, Y. Sheena
dc.contributor.authorThomas, Renjith
dc.contributor.authorKaya, Savas
dc.date.accessioned2024-10-26T18:09:00Z
dc.date.available2024-10-26T18:09:00Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractValacyclovir HCl hydrate, acyclovir and ganciclovir are three commonly used anti viral drugs which are guanidine derivatives with ether side chain and all of them act by interfering with the viral DNA production. This manuscript tries to examine the structure and properties of these three purine based compounds using electronic structure methods and molecular mechanics. Density functional theory was used to optimize the ground state geometry of the molecules from frontier molecular orbitals are analyzed using B3LYP functional. They give wealth of information about the electronic properties and descriptors, which will enable to predict the bioactivity of the molecules. As the electrons interact with electromagnetic radiations, electronic excitations between different energy levels are analyzed in detail using TD-DFT with CAM-B3LYP orbital. Calculations shows that they are with excellent light-harvesting efficiency hence be used as photo sensitizers. Molecular docking studies predict the biological activity of the molecules against ADP-thymidine kinase, hence inhibits its action, subsequently affecting the viral DNA production. It is interesting to see that on adsorption with a graphene quantum dot surface, all adsorbed complex show enhancement in the Raman activity giving Surface Enhanced Raman Spectra (SERS) when studied using dispersion force corrected omega-B97XD functional. This can be used for the detection of these drugs in a pharmacological or biological sample. Interestingly the graphene drug molecular assembly shows enhanced biological activity when compared to individual drug molecules.
dc.description.sponsorshipDeanship of Scientific Research at Princess Nourah bint Abdulrahman University through the Fast-track Research Funding Program
dc.description.sponsorshipThis research was funded by the Deanship of Scientific Research at Princess Nourah bint Abdulrahman University through the Fast-track Research Funding Program.
dc.identifier.doi10.1080/10406638.2020.1773876
dc.identifier.endpage1270
dc.identifier.issn1040-6638
dc.identifier.issn1563-5333
dc.identifier.issue4
dc.identifier.scopus2-s2.0-85086843606
dc.identifier.scopusqualityQ3
dc.identifier.startpage1260
dc.identifier.urihttps://doi.org/10.1080/10406638.2020.1773876
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29882
dc.identifier.volume42
dc.identifier.wosWOS:000542829400001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofPolycyclic Aromatic Compounds
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDFT
dc.subjectGERS
dc.subjectMEP
dc.subjectdocking
dc.subjectRaman enhancement
dc.titleDetailed Electronic Structure, Physico-Chemical Properties, Excited State Properties, Virtual Bioactivity Screening and SERS Analysis of Three Guanine Based Antiviral Drugs Valacyclovir HCl Hydrate, Acyclovir and Ganciclovir
dc.typeArticle

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