Maqola

DFT analysis to investigate the potential utilization of metal oxide nanoclusters as targeted drug delivery systems for valproic acid

Narinderjit Singh Sawaran SinghFaculty of Data Science and Information Technology, INTI International University, Persiaran Perdana BBN, Putra Nilai, Nilai 71800, MalaysiaYasir Jamal RajaaCollege of Pharmacy, University of Al Maarif, Al-Ramadi 31001, Al Anbar, IraqEnas DaoudFaculty of Allied Medical Sciences, Hourani Center for Applied Scientific Research, Al-Ahliyya Amman University, Amman, JordanG. PadmaPriyaDepartment of Chemistry and Biochemistry, School of Sciences, JAIN (Deemed to be University), Bangalore, Karnataka, IndiaOmayma Salim waleedMedical Laboratory Technique College, The Islamic University, Najaf, IraqSubhashree RayDepartment of Biochemistry, IMS and SUM Hospital, Siksha 'O' Anusandhan, Bhubaneswar, Odisha 751003, IndiaY. SasikumarDepartment of Chemistry, Sathyabama Institute of Science and Technology, Chennai, Tamil Nadu, IndiaRenu SharmaDepartment of Chemistry, University Institute of Sciences, Chandigarh University, Mohali, Punjab, IndiaBakhodir SaydullaevThe Department of Pharmaceutical and Chemistry, Alfraganus University, Tashkent 100190, UzbekistanMutabar LatipovaNational Research University TIIAME, Kori Niyoziy 39, Tashkent 100000, UzbekistanKhijran MominovaAndijan State University, Universitet Str. 129, Andijan 170100, Uzbekistan

2026en

Ochiq kirish: yoʻq

ABI

Annotatsiya

Valproic acid (VPA) is a widely used therapeutic agent for epilepsy, bipolar disorder, and migraines, but its clinical utility is limited by poor solubility, short half-life, and toxicity. To address these challenges, this inclusive innovation study explores the potential of metal oxide nanoclusters (X 12 O 12 X = Be, Mg, Ca) as advanced drug delivery systems for VPA using density functional theory (DFT) calculations, utilizing the M06-2X and B3LYP methods with a 6-311G(d,p) basis set. The adsorption behavior, electronic properties, and thermodynamic stability of VPA on Ca 12 O 12 , Mg 12 O 12 , and Be 12 O 12 nanoclusters were systematically investigated. The results showed that VPA adsorbed on the surface of Ca 12 O 12 , Mg 12 O 12 , and Be 12 O 12 nanoclusters with adsorption energies of −76.75, −63.78, and −36.78 kcal mol −1 , respectively, in their most stable configurations. These findings indicate that VPA forms stable complexes with all three nanoclusters. Noncovalent interaction (NCI) and electron localization function (ELF) analyses confirmed the presence of electrostatic and charge transfer interactions, while thermodynamic parameters underscored the spontaneous and exothermic nature of VPA adsorption. In contrast, while the Ca 12 O 12 and Mg 12 O 12 nanoclusters showed negligible changes in their energy gaps after adsorption, the Be 12 O 12 nanocluster exhibited a significant reduction (−27.55% and −24.07% in gas and solvent phases), indicating enhanced sensitivity and reactivity in both phases. Notably, Be 12 O 12 demonstrated superior drug release kinetics, with a recovery time of 1.40 s under UV irradiation, compared to Mg 12 O 12 (1.68 × 10 19 s) and Ca 12 O 12 (1.97 × 10 29 s). Solvation studies further validated the stability of these nanoclusters in aqueous environments, with minimal interference in VPA binding. UV–Vis spectral analysis demonstrated distinct shifts in absorption maxima upon VPA adsorption, with Be 12 O 12 showing the most pronounced red shift (from 155 nm to 163 nm), further supporting its superior electronic interaction with VPA and suggesting that the Be 12 O 12 nanocluster could also serve as an optical sensor. These findings highlight Be 12 O 12 as a promising nanocarrier for targeted VPA delivery, offering improved bioavailability, controlled release, and reduced side effects, thus paving the way for its application in precision medicine.

Hali tarjima qilinmagan

Identifikatorlar

DOI: 10.1016/j.poly.2026.118274

Iqtiboslar va manbalar

0 ta iqtibos73 ta foydalanilgan manba