Publication: Metiyoninden türeyen 1,2,4-triazol yapısındaki bileşiklerin sentezi, yapılarının aydınlatılması ve olası antiviral etkilerinin in siliko tekniklerle değerlendirilmesi
Abstract
Amaç: antifungal, antikonvulsan ve antiviral etkiye sahip ve tedavide kullanılan (Örneğin; ribavirin (antiviral), flukonazol (antifungal) ve estazolam (antikonvulsan). 1,2,4-Triazol yapısında birçok kimysal bileşik bulunmaktadır. Bunun ile birlikte antifungal, antikonvulsan, antiviral ve antienflamatuvar etkisi bildirilmiş 1,2,4-Triazol yapısında birçok kimyasal bileşik bulunmaktadır. Ayrıca Bu çalışmada sentezlenen metiyoninden türeyen 1,2,4-triazol yapısındaki bileşiklerin yapı izomeri olan N-{3-(metilsülfanil)-1-[5-(fenilamino)-1,3,4-tiyadiazol-2-il]propil}benzamit’in, 31,4 μΜ derişimde, Influenza A H3N2 virüsüne karşı etkili bulunmuş olması metiyoninden türeyen 1,2,4-trizol yapısındaki bileşiklerin üzerinde çalışılmasının gerektiği ortaya koymaktadır.Gereç ve yöntem: 1,2,4-Triazol halkası içeren antivirallar ile ilgili literatür taraması ve bilgisayar ortamında moleküler modelleme çalışmaları yapılarak ilgili reseptöre bağlanma dereceleri yüksek moleküler iskeletler belirlenmiş, ilgili bileşikler sentezlenmiş ve spektral veriler ile yapıları aydınlatılmıştır.Bulgular: Sentezlenen moleküllerin yapısı FTIR, 1H-NMR, kütle spektrometrisi gibi spektral yöntemler ile belirlenmiş, saflık dereceleri elementel analizler ve HPLC ile kontrol edilmiştir. Bileşiklerin potansiyel antiviral etkileri in siliko olarak değerlenmiştir.Sonuç: Hedeflenen bileşikler yüksek saflılıkta sentezlendi (% 93-99), kimyasal analizleri yapılmış, ve bileşiklerin bazıların bağlanma enerjisi (-6,1 kcal/mol) olarak bulunmuştır.
Objective: There are many chemical compounds in the structure of 1,2,4-Triazole that have antifungal, anticonvulsant and antiviral effects and are used in treatment (For example; ribavirin (antiviral), fluconazole (antifungal) and estazolam (anticonvulsant)). In addition, there are many chemical compounds in the structure of 1,2,4-Triazole with reported antifungal, anticonvulsant, antiviral and anti-inflammatory effects. further, N-{3-(methylsulfanyl)-1-[5-(phenylamino)-1,3,4-thiadiazol-2-yl]propyl} which is the structural isomer of 1,2,4-triazole compounds derived from methionine synthesized in this study. Since benzamide was found to be effective against Influenza A H3N2 virus at a concentration of 31.4 μM, it is understood that 1,2,4-trisol compounds derived from methionine should be studied.Material and methods: Literature search and molecular modeling studies on antivirals containing 1,2,4-Triazole ring were carried out to determine molecular skeletons with high degree of binding to the relevant receptor, the structures of the related compounds were elucidated with spectral data, and activity studies were carried out.Results: The structure of the synthesized molecules was determined by spectral methods such as IR, 1H-NMR, mass spectrum, and their purity levels were checked by HPLC. The potential antiviral effects of the compounds have been studied in silico.Conclusion: The targeted compounds were synthesized with high purity (93-99%), chemically analyzed, and the binding energy of some compounds was found to be -6.1 kcal/mol.
Objective: There are many chemical compounds in the structure of 1,2,4-Triazole that have antifungal, anticonvulsant and antiviral effects and are used in treatment (For example; ribavirin (antiviral), fluconazole (antifungal) and estazolam (anticonvulsant)). In addition, there are many chemical compounds in the structure of 1,2,4-Triazole with reported antifungal, anticonvulsant, antiviral and anti-inflammatory effects. further, N-{3-(methylsulfanyl)-1-[5-(phenylamino)-1,3,4-thiadiazol-2-yl]propyl} which is the structural isomer of 1,2,4-triazole compounds derived from methionine synthesized in this study. Since benzamide was found to be effective against Influenza A H3N2 virus at a concentration of 31.4 μM, it is understood that 1,2,4-trisol compounds derived from methionine should be studied.Material and methods: Literature search and molecular modeling studies on antivirals containing 1,2,4-Triazole ring were carried out to determine molecular skeletons with high degree of binding to the relevant receptor, the structures of the related compounds were elucidated with spectral data, and activity studies were carried out.Results: The structure of the synthesized molecules was determined by spectral methods such as IR, 1H-NMR, mass spectrum, and their purity levels were checked by HPLC. The potential antiviral effects of the compounds have been studied in silico.Conclusion: The targeted compounds were synthesized with high purity (93-99%), chemically analyzed, and the binding energy of some compounds was found to be -6.1 kcal/mol.
Description
Keywords
Metiyonin, 1, 2, 4-triazoller, SARS-CoV-2, RdRp, in siliko çalışmalar, Methionine, 1, 2, 4-triazoles, SARS-CoV-2, RdRp, in silico studies