Computational Insights in Drug-likeness and ADMT Properties of -dienes Resemble of Geranial

Year 2023, Volume: 13 Issue: 2, 174 - 192, 31.12.2023

Goncagül Serdaroğlu

https://doi.org/10.54370/ordubtd.1308195

Abstract

This research aims to analyze the drug development potential of geranial, a naturally occurring compound known for its medicinal properties, through in-depth ADMT (Absorption, Distribution, Metabolism, and Toxicity) profiling and Density Functional Theory (DFT) calculations, at B3LYP/6-311G** level and basis set. The optimized and confirmed structures of the data set were used for further computations. The FMO "Frontier Molecular Orbital" energies and MEP "Molecular Electrostatic Potential" were considered to elucidate the possible reactivity features and regions of the molecules, respectively. Concurrently, DFT calculations helped to elucidate the compound's electronic properties and structural stability, further affirming its suitability for drug development. These findings emphasize the potential of compounds structurally related to geranial in the pharmaceutical field and underline the necessity of similar evaluations for novel drug candidates, ensuring safety and efficacy while mitigating potential risks to human health and the environment.

Keywords

Gerenial, ADMET study, DFT computations

Geranial benzeri -dienlerin İlaç Benzerliği ve ADMT Özelliklerine İlişkin Hesaplamalı Analizler

Abstract

Bu araştırma, tıbbi özellikleriyle bilinen, doğal olarak oluşan bir bileşik olan geranialin (sardunya) ilaç geliştirme potansiyelini, derinlemesine ADMT (Absorbsiyon, Dağıtım, Metabolizma ve Toksisite) profili oluşturma ve B3LYP/6-311G** fonksiyon ve temel setinde, Yoğunluk Fonksiyonel Teorisi (DFT) hesaplamaları yoluyla analiz etmeyi amaçlamaktadır. Veri setinin optimize edilmiş ve onaylanmış yapıları daha sonraki hesaplamalar için kullanıldı. FMO "Frontier Molecular Orbital" enerjileri ve MEP "Moleküler Elektrostatik Potansiyel" sırasıyla moleküllerin olası reaktivite özelliklerini ve bölgelerini aydınlatacak şekilde değerlendirildi. Ayrıca, DFT hesaplamaları bileşiğin elektronik özelliklerinin ve yapısal stabilitesinin aydınlatılmasına yardımcı oldu ve ilaç geliştirmeye uygunluğunu doğruladı. Bu bulgular, farmasötik alanda geranial ile yapısal olarak ilişkili bileşiklerin potansiyelini vurgulamakta ve insan sağlığına ve çevreye yönelik potansiyel riskleri azaltırken güvenlik ve etkinliği sağlayan yeni ilaç adayları için benzer değerlendirmelerin gerekliliğinin altını çizmektedir.

Keywords

Gerenial, ADMT çalışması, DFT hesaplamaları

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