Exploring Impacts of Oil and Water Environments on Structural and Electronic Features of Vitamin B3 along with DFT Calculations
نویسندگان
1 Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
2 Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
3 Faculty of Engineering, Universidad Peruana los Andes, Huancayo, Peru
4 Pharmacy College, Al-Farahidi University, Baghdad, Iraq
5 Faculty of Nursing, Universidad Privada San Juan Bautista, Lima, Peru
6 College of Engineering, Southern Luzon State University, Lucban, Quezon, Philippines
7 Faculty of Pharmacy, Middle East University, Amman, 11831, Jordan
8 Applied Science Research Center. Applied Science Private University, Amman, Jordan
9 Department of Pharmacy, Al-Noor University College, Nineveh, Iraq
10 Department of Organic Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
11 Department of Pharmacy, Al-Zahrawi University College, Karbala, Iraq
12 Department of Industrial Engineering, Universidad de Lima, Lima, Peru
13 Laboratory of Molecular Computations (LMC), Department of Natural and Mathematical Sciences, Faculty of Engineering, Tarsus University, Tarsus, Turkiye
doi
10.26655/JMCHEMSCI.2023.10.17چکیده
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.
