STRUCTURAL AND PHARMACEUTICAL EVALUATION OF 4-HYDROXY-BENZAMIDE DERIVATIVE: ANTI-BACTERIAL AND ANTI-VIRAL POTENT

Year 2021, Volume: 45 Issue: 3, 467 - 479, 27.09.2021

Aarthi Kundam Vasudevan , Hemamalini Rajagopal , S. Muthu , Fazılath Basha Asif , Badiadka Narayana

https://doi.org/10.33483/jfpau.903040

Cited By: 1

Abstract

Objective: In medicinal chemistry, biochemical research and the drug distribution mechanism are crucial. Many common illnesses are caused by bacteria and viruses.The findings of this analysis may be very beneficial to the pharmacy and drug development processes.

Material and Method: Experimental UV-Vis spectroscopy was recorded and compared with the computed results. Reactive sites are analyzed using molecular electrostatic potential and dual descriptor’s analysis. Toxicity and druglikeness parameters are explored. Docking study was performed using Autodock tool software.

Result and Discussion: Calculated C11-O19 bond length value is found as 1.226. Calculated band gap energy from molecular orbitals is 4.39 eV. Experimentally recorded and computationally predicted UV-VIS spectrum values are comparable with the biomaterial. Binding energy is computed as -6.18 and -5.36 from PL interaction studies. Hydrogen bonds are found between the title ligand and bacterial, viral protein receptors.

Keywords

DFT, MEP, Molecular docking, Drug likeness, Toxicity

4-HİDROKSİ-BENZAMİD TÜREVİNİN YAPISAL VE FARMASÖTİK DEĞERLENDİRMESİ: ANTİ-BAKTERİYAL VE ANTİ-VİRAL ETKİ

Abstract

Amaç: Medisinal kimyada biyokimyasal araştırma ve ilaç dağılım mekanizması çok önemlidir. Bakteri ve virüsler pek çok hastalığa neden olmaktadır. Bu çalışmanın bulguları eczacılık ve ilaç geliştirme süreçleri için çok faydalı olabilir.

Gereç ve Yöntem: Kaydedilen deneysel UV-Vis spektrumu hesaplanan sonuçlarla karşılaştırıldı. Reaktif bölgeler, moleküler elektrostatik potansiyeli ve ikili tanımlayıcılar analizi kullanılarak analiz edildi. Toksisite ve ilaç benzerliği parametreleri araştırıldı. Docking çalışması, Autodock programı kullanılarak gerçekleştirildi.

Sonuç ve Tartışma: Hesaplanan C11-O19 bağ uzunluğu değeri 1.226 olarak bulundu. Moleküler orbitallerin hesaplanan bant aralığı enerjisi 4.39eV'dir. Deneysel olarak kaydedilen ve hesaplanan tahmini UV-VIS spektrum değerleri, biyomateryal ile karşılaştırılabilir düzeydedir. Bağlanma enerjileri, PL etkileşim çalışmaları ile -6.18 ve -5.36 olarak hesaplandı. Başlık ligandı ile bakteriyel ve viral protein reseptörleri arasında hidrojen bağları bulundu.

Keywords

DFT, İlaç benzerliği, MEP, Moleküler docking, Toksisite

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