Journal of Molecular Graphics and Modelling 125 (2023) 108605 Available online 23 August 2023 1093-3263/© 2023 Elsevier Inc. All rights reserved. A DFT study on the probability of using the heteroatom decorated graphitic carbonitride (g-C 3 N 4 ) species for delivering of three novel Multiple sclerosis drugs Chou-Yi Hsu a , Hussein Riyadh Abdul Kareem Al-Hetty b, ** , H.A. Alsailawi c, j , Saiful Islam d , A.H. Shather e , Shereen M. Mekkey f , Ahmed Aziz Ahmed g , Salema K. Hadrawi h , Naghmeh Ali Kahi i, * a Department of Pharmacy, Chia Nan University of Pharmacy and Science, Tainan City, 71710, Taiwan b Department of Nursing, Al-Maarif University College, Anbar, Iraq c Department of Anesthesia Techniques, AlSafwa University College, Karbala, Iraq d Civil Engineering Department, College of Engineering, King Khalid University, Abha 61421, Saudi Arabia e Department of computer engineering technology, Al Kitab University, Altun Kopru, Kirkuk 00964, Iraq f College of Pharmacy, Al- Mustaqbal University, 51001 Hilla, Babylon, Iraq g Collage of Pharmacy, National University of Science and Technology, Dhi Qar, Iraq h Refrigeration and Air Conditioning Technical Engineering Department, College of Technical Engineering, The Islamic University, Najaf, Iraq i Department of Applied Chemistry, South Tehran Branch, Islamic Azad University, Tehran, Iran j Department of Biochemistry, Faculty of Medicine, University of Kerbala, 56001, Karbala, Iraq A R T I C L E INFO Keywords: Diroximel fumarate Dimethyl fumarate Mono methyl fumarate Drug delivery G-C 3 N 4 Density functional theory ABSTRACT In this project, the possibility of drug delivery application of three anti-Multiple sclerosis (MS) agents (containing diroximel fumarate (DXF), dimethyl fumarate (DMF), and mono methyl fumarate (MMF)) by using some het- eroatom decorated graphitic carbonitride (g-C 3 N 4 ) (as nano-sized carriers) have been systematically investi- gated. The results of the study have indicated that As-g-C 3 N 4 QD is not a suitable candidate for drug delivery (at least in the cases of DMF, and DXF drugs); while, it would be an accurate semiconductor sensor for selective detection of each mentioned agents. Also, the use of the P-doped as well as pristine g-C 3 N 4 QD could lead to weak electronic signals with relatively same values (in electronvolts). It means that P-g-C 3 N 4 , and g-C 3 N 4 QDs are not good sensors for detection of each of the three considered drugs. However, those two sorbents would be suitable carriers for delivering of all three mentioned pharmaceuticals. 1. Introduction Multiple Sclerosis (MS) is one of the most important diseases which causes severe problems in the central nervous system (CNS), leading to a painful death [1]. Practically, this is a disease that impacts the brain, the spinal cord and also the optic nerves (containing the CNS) which control everything we could do [2]. The main reason of this illness is still un- known; but it is obvious that something forces the immune system to attack the CNS. As a result, the protective layer insulating wire-like nerve fbers or myelin damages, and signals to-and-from the brain are disrupted [2,3]. Mono methyl fumarate (MMF) [4], dimethyl fumarate (DMF) [5], and Diroximel fumarate (DXF) [6] are three effective drugs which have recently been applied for treatment of MS. The reports reveal that the use of these compounds could be more effective than that of some older cures (for example some peptides like Glatiramer acetate) [4–7]. Due to the wide range of usage of these compounds, different formulations of those (such as liquid forms as well as controlled-release tablets) have been available commercially [8]. Because, controlling the release rate of the medicines into the blood plasma is very important for formulation experts. It would be more important, when, the bioavailability and the release rate of a drug is high; while, the half-life of that compound and its required dosage for body is low [9]. Thus, several methods are designed to control the release rate of the medical compounds (like the * Corresponding author. ** Corresponding author. E-mail addresses: Hussain.riyad@uoa.edu.iq (H.R. Abdul Kareem Al-Hetty), naghmeh_alikahi@yahoo.com (N. Ali Kahi). Contents lists available at ScienceDirect Journal of Molecular Graphics and Modelling journal homepage: www.elsevier.com/locate/jmgm https://doi.org/10.1016/j.jmgm.2023.108605 Received 31 December 2022; Received in revised form 1 August 2023; Accepted 15 August 2023