[3-(3-bromofenil)-cis-4,5-dihidroisoksazol-4,5-il]bis(metilen)diasetat molekülünün TDOS/PDOS/OPDOS, azaltılmış yoğunluk gradyanı (RDG) ve moleküler yerleştirme çalışmaları

Öz

Geniş biyolojik aktivite yelpazesi nedeniyle, 4,5-dihidroisoksazol bileşikleri, bir oksijen atomu ve bir nitrojen atomunu bitişik pozisyonda ihtiva eden beş üyeli heterosikliklerin önemli bir ailesini oluşturur. Bu nedenle 4,5-dihidroizoksazol türevi olan [3- (3-bromofenil) -cis-4,5-dihidroisoksazol-4,5-yl] bis (metilen) diasetat [BDBD] bileşiği bu çalışmada incelenmiştir. [BDBD] bileşiğinin fonksiyonel gruplarının kısmi durum yoğunluğu (PDOS), örtüşen nüfus yoğunluğu (OPDOS) ve toplam durum yoğunluğu (TDOS) DFT / B3LYP / 6-311G (d,p) yöntemi kullanılarak teorik olarak değerlendirildi. Azaltılmış yoğunluk gradyanı (RDG), molekülün zayıf etkileşimi, güçlü çekiciliği ve güçlü itme etkileşimlerini incelemek için verildi. PASS (Biyolojik Aktivite Spektrumunu Tahmin etme) analizi aktif olma olasılık verisi 0.273 ile incelenen molekül için kanserojen aktivitesini önerir. [BDBD] bileşiğinin seçilmiş bazı HIV-1 proteaz (1HSG), GyrB ATPase (3U2D) ve VEGFR-2 kinaz enzimi (4AG8) proteinlerine karşı antibakteriyel ve anti-inflamatuar aktiviteleri moleküler yerleştirme yöntemiyle araştırıldı. 1HSG, 3U2D, and 4AG8 hedef proteinleri ile [BDBD] ligandı bağlanma enerjileri sırasıyla -6.11, -4.54, and -4.80 kcal/mol olarak hesaplandı. Sonuçlar literatürle karşılaştırılarak yorumlanmıştır.

Anahtar Kelimeler

• DTF
• 4,5-dihidroisoksazol
• moleküler orbital durum yoğunluğu
• azaltılmış yoğunluk gradyanı (RDG)
• moleküler yerleştirme

TDOS/PDOS/OPDOS, reduced density gradient (RDG) and molecular docking studies of [3-(3-bromophenyl)-cis-4,5-dihydroisoxazole-4,5-diyl]bis(methylene) diacetate

Öz

Due to the wide range of biological activity, 4,5-dihydroisoxazole compounds form an important family of five-membered heterocycles containing an oxygen atom and a nitrogen atom in the adjacent position. Therefore, [3- (3-bromophenyl) -cis-4,5-dihydroisoxazol-4,5-yl] bis (methylene) diacetate [BDBD] compound, which is a derivative of 4,5-dihydroisoxazole, was investigated in this study. The partial density of state (PDOS), the overlap population density of state (OPDOS) and total density of state (TDOS) of functional groups of the [BDBD] compound were theoretically evaluated using the DFT / B3LYP / 6-311G (d, p) method. Reduced density gradient (RDG) was also given to study the weak interaction, strong attraction, and strong repulsion interactions of the studied molecule. The PASS (Prediction of Activity Spectra) analysis predicts the carcinogenic activities with probability to be active value of 0.273 for the studied molecule. The antibacterial and anti-inflammatory activities of the [BDBD] compound against various the HIV-1 protease (1HSG), GyrB ATPase (3U2D), and VEGFR-2 kinase enzyme (4AG8) proteins were studied using molecular docking. The binding energies of 1HSG, 3U2D, and 4AG8 target proteins with [BDBD] ligand were calculated to be -6.11, -4.54, and -4.80 kcal/mol, respectively. Results were interpreted by comparing with the literature.

Anahtar Kelimeler

• DFT
• 4,5-dihydroisoxazole
• molecular orbital density of states
• reduced density gradient (RDG)
• molecular docking

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