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

Goncagül Serdaroğlu

Makale detayları

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

Yazarlar:

Goncagül Serdaroğlu

Yayıncı:

Ordu University

Ana Başlıklar:

Moleküler İlaç

Dergi:

Ordu Üniversitesi Bilim ve Teknoloji Dergisi Vol.13 Issue 2, pp.174-192

Belge Tipi:

Makale

Yayın Tarihi:

12/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001308311

pISSN:

2146-6440

Anahtar kelimeler:

Özet:

 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 B3LYP6-311G 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 compounds 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.

 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 B3LYP6-311G 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 compounds 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.

 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 B3LYP6-311G 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 compounds 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.

 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 B3LYP6-311G 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.

Makale detayları

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

Yazarlar:

Goncagül Serdaroğlu

Yayıncı:

Ordu University

Ana Başlıklar:

Moleküler İlaç

Dergi:

Ordu Üniversitesi Bilim ve Teknoloji Dergisi Vol.13 Issue 2, pp.174-192

Belge Tipi:

Makale

Yayın Tarihi:

12/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001308311

pISSN:

2146-6440

Gerenial

ADMET study

DFT computationsGerenial

ADMT çalışması

DFT hesaplamaları

Sayı

Makale detayları

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

Yazarlar: Goncagül Serdaroğlu

Yayıncı: Ordu University

Ana Başlıklar: Moleküler İlaç

Dergi: Ordu Üniversitesi Bilim ve Teknoloji Dergisi Vol.13 Issue 2, pp.174-192

Belge Tipi: Makale

Yayın Tarihi: 12/2023

Belge Dili: İngilizce

Document ID (Org No.): 2001308311

pISSN: 2146-6440

Gerenial

ADMET study

DFT computationsGerenial

ADMT çalışması

DFT hesaplamaları

Sayı

Yazarlar:

Goncagül Serdaroğlu

Yayıncı:

Ordu University

Ana Başlıklar:

Moleküler İlaç

Dergi:

Ordu Üniversitesi Bilim ve Teknoloji Dergisi Vol.13 Issue 2, pp.174-192

Belge Tipi:

Makale

Yayın Tarihi:

12/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001308311

pISSN:

2146-6440