Title of article
Exploring Impacts of Oil and Water Environments on Structural and Electronic Features of Vitamin B3 along with DFT Calculations
Author/Authors
Saadh ، Mohamed J. Faculty of Pharmacy - Middle East University , Muhammad ، Faris Anad Department of Pharmacy - Al-Noor University College , Mahdavi ، Romina Department of Pharmaceutical Chemistry - Faculty of Pharmaceutical Chemistry - Islamic Azad University, Tehran Medical Sciences branch , Nazariyan Parizi ، Yasaman Department of Pharmaceutical Chemistry - Faculty of Pharmaceutical Chemistry - Islamic Azad University, Tehran Medical Sciences branch , Balali ، Ebrahim Department of Organic Chemistry - Faculty of Pharmaceutical Chemistry - Islamic Azad University, Tehran Medical Sciences branch , Cotrina-Aliaga ، Juan Carlos Faculty of Engineering - Universidad Peruana los Andes , Adil ، Mohaned Pharmacy College - Al-Farahidi University , Ahjel ، Salam Department of Pharmacy - Al-Zahrawi University College , Arellano ، Meryelem Tania Churampi Department of Industrial Engineering - Universidad de Lima , Gallardo-Lolandes ، Yanina Faculty of Nursing - Universidad Privada San Juan Bautista , Maaliw III ، Renato R. College of Engineering - Southern Luzon State University , Mirzaei ، Mahmoud Laboratory of Molecular Computations (LMC), Department of Natural and Mathematical Sciences - Faculty of Engineering - Tarsus University , Harismah ، Kun Department of Chemical Engineering - Faculty of Engineering - Universitas Muhammadiyah Surakarta
From page
2419
To page
2431
Abstract
Density functional theory (DFT) calculations were performed to investigate the features of vitamin B3 (Vit-B3) in oil and water environments. Two up and down structural conformations were found based on the orientation of hydrogen atom of attached carboxylic acid group to pyridine scaffold, in which the up-conformation was found more suitable than the down-conformation. The models were stabilized in gas phases and 1-octanol and water solvents environments to explore the partition coefficient (LogP) for each conformation. In addition, the electronic features were investigated based on frontier molecular orbital levels. The results of this work indicated a higher suitability of formation for the up-conformation in all three environments and the highest suitability of formation of both up and down conformations in water medium. Accordingly, the LogP value was found smaller than one indicating watery tendency for the models. As a final remark, the structural and electronic features of Vit-B3 indicated insights into its development for further applications.
Keywords
Density functional theory , Niacin , Nicotinic acid , LogP , Solvents , Vitamin B3
Journal title
Journal of Medicinal and Chemical Sciences
Journal title
Journal of Medicinal and Chemical Sciences
Record number
2765408
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