Molecular docking evaluation of celecoxib on the boron nitride nanostructures for alleviation of cardiovascular risk and inflammatory

Arabian Journal of Chemistry

Vahid Erfani-Moghadam¹  Mehrdad Aghaei²  Chia-Hung Su²  Mohd Sani Sarjadi²  Andrew Ng Kay Lup³  Md Lutfor Rahman⁴  Aref Salehi⁵  Malihe Noori⁵  Shaheen M. Sarkar⁶  Marziyeh Nazari⁷  Alireza Soltani⁸  Yan Cao⁹ 

[1] College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian, China;Corresponding authors.;Institute for Sustainable Industries and Liveable Cities (ISILC), Victoria University, Melbourne, VIC, 8001, Australia;Cancer Research Center, Golestan University of Medical Sciences, Gorgan, Iran;Golestan Rheumatology Research Center, Golestan University of Medical Science, Gorgan, Iran;Ischemic Disorders Research Center, Golestan University of Medical Sciences, Gorgan, Iran;Mathematics and Physics Department, School of Engineering, Australian College of Kuwait, Safat, 13015, Kuwait;School of Energy and Chemical Engineering, Xiamen University Malaysia, Jalan Sunsuria, Bandar Sunsuria, 43900 Sepang, Selangor Darul Ehsan, Malaysia;School of Mechatronic Engineering, Xi'an Technological University, Xi'an 710021, China;

关键词: BN nanostructures;    Drug delivery;    Anti-inflammatory agents;    Molecular sensor;    DFT;   

DOI  :  

来源: DOAJ

【 摘 要 】

Celecoxib (CXB) is a nonsteroidal anti-inflammatory drug (NSAID) that can be used to treat rheumatoid arthritis and ischemic heart disease. In this research, density functional theory (DFT) and molecular docking simulations were performed to study the interaction of boron nitride nanotube (BNNT) and boron nitride nanosheet (BNNS) with CXB and its inhibitor effect on pro-inflammatory cytokines. The calculated adsorption energies of CXB with the BNNT were determined in aqueous phase. The results revealed that adsorption of CXB molecule via its SO2 group on BNNT is thermodynamically favored than the NH2 and CF3 groups in the solvent environment. Adsorption of CXB on BN nanomaterials are weak physisorption in nature. This can be attributed to the fact that both phenyl groups in CXB are not on the same plane and require significant activation energies for conformational changes to obtain greater H-π interaction. Both BNNT and BNNS materials had huge sensitivity in electronic change and short recovery time during CXB interaction, thus having potential as molecular sensor and biomedical carrier for the delivery of CXB drug. IL-1A and TNF-α were implicated as vital cytokines in diverse diseases, and they have been a validated therapeutic target to manage cardiovascular risk in patients with inflammatory bowel disease. A molecular docking simulation confirms that the BNNT loaded CXB could inhibit more pro-inflammatory cytokines including IL-1A and TNF-α receptors as compared to BNNS loaded to CXB.

【 授权许可】

Unknown