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dc.contributor.authorBaysal, Ömür
dc.contributor.authorSüzek, Barış Ethem
dc.contributor.authorSilme, Ragıp Soner
dc.contributor.authorAbdul Ghafoor, Naeem
dc.date.accessioned2022-07-04T16:36:44Z
dc.date.available2022-07-04T16:36:44Z
dc.identifier.citationAbdul Ghafoor N., Baysal Ö., Süzek B. E. , Silme R. S. , "Phomoarcherin B as a novel HIV-1 Reverse Transcriptase RNase H activity inhibitor; Conclusions from comprehensive computational analysis ", Diğer, ss.1-39, 2021
dc.identifier.othervv_1032021
dc.identifier.otherav_ee785aa9-5cfd-42c3-ae3b-c4fea17a2e49
dc.identifier.urihttp://hdl.handle.net/20.500.12627/185274
dc.identifier.urihttps://www.biorxiv.org/content/10.1101/2021.09.09.459559v1.abstract
dc.description.abstractThe HIV epidemic has claimed more than 32.7 million live since its emergence in 1981, while many ART and HAART therapies are available and provide relief and control for patients, most of these therapeutics come with long-term side effects, resistance, socio-economical barriers, and other obstacles. In this study, genomic analysis was performed on 98 HIV-1 genomes to determine the most coherent target that could be utilized to restrict and cease the viral replication, the reverse transcriptase enzyme. Following the identification of the target protein, the RNase H activity of the reverse transcriptase was nominated as the potent target given the limited research associated with it. A library of 94 thousand small molecule inhibitors was generated and virtual screening was performed to identify hits, based on the reproducibility of the screening results, 4 compounds with the best scores were considered and their interaction within the active site was analyzed. Subsequently, all-atom molecular dynamics simulations and MM-PBSA was performed to validate the stability and binding free energy of the hits within the RNase H active. In silico ADMET assays were performed on the hit compounds to analyze their drug-likeness, physicochemical and pharmacological properties. Phomoarcherin B, a pentacyclic aromatic sesquiterpene naturally found in the endophytic fungusPhomopsis archeri, known for its anticancer properties scored the best in all the experiments and was nominated as a potential inhibitor of the HIV-1 reverse transcriptase RNase H activity.
dc.language.isoeng
dc.subjectImmunology and Microbiology (miscellaneous)
dc.subjectPharmacology, Toxicology and Pharmaceutics (miscellaneous)
dc.subjectVirology
dc.subjectMicrobiology
dc.subjectFamily Practice
dc.subjectMicrobiology (medical)
dc.subjectFundamentals and Skills
dc.subjectGeneral Health Professions
dc.subjectPathophysiology
dc.subjectInternal Medicine
dc.subjectAssessment and Diagnosis
dc.subjectMedicine (miscellaneous)
dc.subjectGeneral Medicine
dc.subjectLife Sciences
dc.subjectHealth Sciences
dc.subjectEczacılık
dc.subjectKlinik Tıp (MED)
dc.subjectTemel Bilimler (SCI)
dc.subjectYaşam Bilimleri (LIFE)
dc.subjectKlinik Tıp
dc.subjectDoğa Bilimleri Genel
dc.subjectİmmünoloji
dc.subjectFarmakoloji ve Toksikoloji
dc.subjectMikrobiyoloji
dc.subjectTIP, GENEL & İÇECEK
dc.subjectÇOK DİSİPLİNLİ BİLİMLER
dc.subjectVİROLOJİ
dc.subjectYaşam Bilimleri
dc.subjectTemel Bilimler
dc.subjectMultidisciplinary
dc.subjectTemel Tıp Bilimleri
dc.subjectMikrobiyoloji ve Klinik Mikrobiyoloji
dc.subjectViroloji
dc.subjectDiğer
dc.subjectMİKROBİYOLOJİ
dc.subjectTıp
dc.subjectSağlık Bilimleri
dc.titlePhomoarcherin B as a novel HIV-1 Reverse Transcriptase RNase H activity inhibitor; Conclusions from comprehensive computational analysis
dc.typeDiğer Yayınlar
dc.contributor.departmentMuğla Sıtkı Koçman Üniversitesi , Fen Fakültesi , Moleküler Biyoloji Ve Genetik Bölümü
dc.contributor.firstauthorID3422684


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