Mohamed J. Saadh - Faculty of Pharmacy, Middle East University, Amman, ۱۱۸۳۱, Jordan
Faris Anad Muhammad - Department of Pharmacy, Al-Noor University College, Nineveh, Iraq
Romina Mahdavi - Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
Yasaman Nazariyan Parizi - Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
Ebrahim Balali - Department of Organic Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
Juan Carlos Cotrina-Aliaga - Faculty of Engineering, Universidad Peruana los Andes, Huancayo, Peru
Mohaned Adil - Pharmacy College, Al-Farahidi University, Baghdad, Iraq
Salam Ahjel - Department of Pharmacy, Al-Zahrawi University College, Karbala, Iraq
Meryelem Tania Churampi Arellano - Department of Industrial Engineering, Universidad de Lima, Lima, Peru
Yanina Gallardo-Lolandes - Faculty of Nursing, Universidad Privada San Juan Bautista, Lima, Peru
Renato R. Maaliw III - College of Engineering, Southern Luzon State University, Lucban, Quezon, Philippines
Mahmoud Mirzaei - Laboratory of Molecular Computations (LMC), Department of Natural and Mathematical Sciences, Faculty of Engineering, Tarsus University, Tarsus, Turkiye
Kun Harismah - Department of Chemical Engineering, Faculty of Engineering, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia

Density functional theory (DFT) calculations were performed to investigate the features of vitamin B۳ (Vit-B۳) 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 ۱-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-B۳ indicated insights into its development for further applications.

Density functional theory, Niacin, Nicotinic acid, LogP, Solvents, Vitamin B۳