Transition Metal-Decorated Mg12O12 Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug

Muhammad Arshad; Shafia Arshad; Muhammad K Majeed; Johannes Frueh; Chun Chang; Ibtsam Bilal; Shah Iram Niaz; Muhammad Shahzeb Khan; Muhammad Adeel Tariq; Muhammad Yasir Mehboob

doi:10.1021/acsomega.3c00058

Transition Metal-Decorated Mg₁₂O₁₂ Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug

ACS Omega. 2023 Mar 15;8(12):11318-11325. doi: 10.1021/acsomega.3c00058. eCollection 2023 Mar 28.

Authors

Affiliations

¹ Institute of Chemical Sciences, Gomal University, 29050 Dera Ismail Khan, KPK, Pakistan.
² University College of Conventional Medicine, Faculty of Medicine and Allied Health Sciences, The Islamia University Bahawalpur, Bahawalpur, Punjab 63100, Pakistan.
³ Department of Materials Science and Engineering, The University of Texas at Arlington, Arlington 76019, Texas, United States.
⁴ Tomsk Polytechnic University, 30 Lenin Avenue, 634050 Tomsk, Russian Federation.
⁵ Institute of Medicine and Health, Harbin Institute of Technology, 150080 Harbin, P. R. China.
⁶ College of Environment and Chemical Engineering, Dalian University, Dalian, Liaoning 116622, China.
⁷ Faculty of Life Sciences, Department of Biochemistry, University of Okara, Okara, Punjab 56300, Pakistan.
⁸ Sulaiman Bin Abdullah Aba Al-Khail Centre for Interdisciplinary Research in Basic Sciences (SA-CIRBS), Faculty of Basic and Applied Sciences, International Islamic University Islamabad, Islamabad 44000, Pakistan.
⁹ Department of Chemistry, University of Okara, Okara, Punjab 56300, Pakistan.

Abstract

Drug carriers have been designed and investigated remarkably due to their effective use in the modern medication process. In this study, the decoration of the Mg₁₂O₁₂ nanocluster has been done with transition metals (Ni and Zn) for effective adsorption of metformin (anticancer drug). Decoration of Ni and Zn on a nanocluster allows two geometries, and similarly, the adsorption of metformin also provides two geometries. Density functional theory and time-dependent density functional theory have been employed at the B3LYP with 6-311G(d,p) level. The decoration of Ni and Zn offers good attachment and detachment of the drug, which is observed from their good adsorption energy values. Further, the reduction in the energy band gap is noted in the metformin-adsorbed nanocluster, which allows high charge transfer from a lower energy level to a high energy level. The drug carrier systems show an efficient working mechanism in a water solvent with the visible-light absorption range. Natural bonding orbital and dipole moment values suggested that the adsorption of the metformin causes charge separation in these systems. Moreover, low values of chemical softness with a high electrophilic index recommended that these systems are naturally stable with the least reactivity. Thus, we offer novel kinds of Ni- and Zn-decorated Mg₁₂O₁₂ nanoclusters as efficient carriers for metformin and also recommend them to experimentalists for the future development of drug carriers.