Allisin ve Diallil Disülfitin Moleküler Yerleştirme ve Reaktif Bölgelerinin Tanımlanması (Homo–Lumo, Mep): Potansiyel Antikanser İnhibitörü

Year 2023, , 1523 - 1539, 15.12.2023

Sevtap Çağlar Yavuz

https://doi.org/10.31466/kfbd.1307190

Cited By: 1

Abstract

Doğal ürünler tarihsel olarak, özellikle kanser hastalıkları için farmakoterapiye önemli bir katkı sağlamıştır. Sarımsak, allisin ve diallil disülfit dahil olmak üzere antikanser etkileri olan çeşitli biyoaktif moleküller içerir. Bu çalışmada, allisin ve diallil disülfit için fonksiyonel B3LYP yöntemi/6-31++G(d,p) temel seti ile DFT kullanılarak Gaussian 09 W'da optimizasyon hesaplamaları yapılmıştır. İlaca benzerlik ve absorpsiyon, dağılım, metabolizma, atılım ve toksisite (ADMET) özellikleri incelendi. Allisin ve diallil disülfitin biyolojik bilgisini araştırmak için moleküler yerleştirme gerçekleştirildi. Bu hesaplamalarda tercih edilen protein, 5XGN, EGFR mutantları T790M/C797S kompleksinin kristal yapısıdır. Allisin ve diallil disülfit molekülleri-EGFR mutantları T790M/C797S kompleksi için bağlanma enerjileri sırasıyla -8.3 kcal/mol ve -8.2 kcal/mol olarak hesaplandı. Bu iki bileşik için anlamlı sonuçlar elde edildi.

Keywords

Allisin, Diallil disülfit, DFT, HOMO-LUMO, Moleküler yerleştirme, Sarımsak

Molecular Docking and Reactive Sites Identification (Homo–Lumo, Mep) of Allicin and Diallyl Disulfide: Potential Anticancer Inhibitor

Abstract

Natural products have historically made a significant contribution to pharmacotherapy, especially for cancer diseases. Garlic contains a variety of bioactive molecules with anticancer effects, including allicin and diallyl disulfide. In this study, optimization computations were performed in the Gaussian 09 W utilizing the DFT with functional B3LYP method/6-31++G(d,p) basis set for allicin and diallyl disulfide. Drug-likeness and ADME-Tox properties were examined. Molecular docking was achieved to research the biological knowledge of allicin and diallyl disulfide. The protein preferred in these computations is the crystal structure of the 5XGN, EGFR mutants T790M/C797S complex. The binding energies for the allicin and diallyl disulfide molecules-EGFR mutants T790M/C797S complex were computed as -8.3 kcal/mol and -8.2 kcal/mol respectively. Meaningful results were achieved for these two compounds.

Keywords

Allicin, Diallyl disulfide, DFT, HOMO-LUMO, Molecular docking, Garlic

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