A DFT study on the probability of using the heteroatom decorated graphitic carbonitride (g-C3N4) species for delivering of three novel Multiple sclerosis drugs

doi:10.1016/j.jmgm.2023.108605

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Title:	A DFT study on the probability of using the heteroatom decorated graphitic carbonitride (g-C3N4) species for delivering of three novel Multiple sclerosis drugs
Authors:	Hsu, Chou-Yi Al-Hetty, Hussein Riyadh Abdul Kareem Alsailawi, H. A. Islam, Saiful Shather, A. H. Mekkey, Shereen M. Ahmed, Ahmed Aziz Hadrawi, Salema K. Kahi, Naghmeh Ali
Contributors:	Chia Nan Univ Pharm & Sci, Dept Pharm Al Maarif Univ Coll, Dept Nursing AlSafwa Univ Coll, Dept Anesthesia Tech King Khalid Univ, Coll Engn, Civil Engn Dept Al Kitab Univ, Dept Comp Engn Technol Al Mustaqbal Univ, Coll Pharm Natl Univ Sci & Technol, Coll Pharm Islamic Univ, Coll Tech Engn, Refrigerat & Air Conditioning Tech Engn Dept Islamic Azad Univ, Dept Appl Chem, South Tehran Branch Univ Kerbala, Fac Med, Dept Biochem
Keywords:	Diroximel fumarate Dimethyl fumarate Mono methyl fumarate Drug delivery Density functional theory
Date:	2023
Issue Date:	2024-12-25 11:04:23 (UTC+8)
Publisher:	ELSEVIER SCIENCE INC
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-C3N4) (as nano-sized carriers) have been systematically investi- gated. The results of the study have indicated that As-g-C3N4 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-C3N4 QD could lead to weak electronic signals with relatively same values (in electronvolts). It means that P-g-C3N4, and g-C3N4 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.
Relation:	Journal of Molecular Graphics & Modelling, v.125, Article 108605
Appears in Collections:	[Offices] 456

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