Theoretical investigations of pharmacological activities and solvent effect on structural and nonlinear optical properties of new methyl (E)-3-(2,3,4-trimethoxybenzylidene)dithiocarbazate

Abdullah Al Mahmud, Md Monirul Islam*, Md Mohon Shek, Md Chanmiya Sheikh, Ryuta Miyatake

*この論文の責任著者

研究成果: ジャーナルへの寄稿学術論文査読

3 被引用数 (Scopus)

抄録

A new Schiff base methyl (E)-3-(2,3,4-trimethoxybenzylidene)dithiocarbazate (MTBD) was successfully synthesized by condensation of S-methyldithiocarbazate with 2,3,4-trimethoxybenzaldehyde. The structure of MTBD was confirmed by several spectroscopic techniques such as single crystal X-ray, FTIR, UV–Vis, NMR and mass spectroscopy. To investigate the molecular structure, optoelectronic properties and bioactivity of MTBD, its structure was optimized using the density functional theory (DFT) method on the B3LYP label with a basis set of 6-311++ G (d, p). The optimized structure and the crystal structure showed excellent agreement. Topological studies using a reduced density gradient showed that two monomers are connected by strong hydrogen bonds. Hirshfeld surface analysis revealed the dominance of H⋯H contacts in the molecular system. The solvent effects studied with the IEFPCM model suggested that solvent polarity significantly influences UV absorption, HOMO-LUMO energy level, charge transfer, and nonlinear optical properties. It can be seen that n → π* and π → π* showed a blue shift, and the Egap and NLO properties increased with increasing solvent polarity. Natural bond orbital analysis revealed that MTBD has a 98.0773 % Lewis structure. Molecular docking against the three different cancer receptors 1H7K (colon cancer), 4FM9 (breast cancer) and 1X2J (lung cancer) examined the MTBD ligand as an efficient ligand for the selected targets and showed maximum binding energy to the lung cancer target. Evaluation of drug-likeness and ADMET properties revealed that MTBD has a safer ADMET profile and good oral bioavailability, indicating its effectiveness as a drug candidate.

本文言語英語
論文番号123830
ジャーナルJournal of Molecular Liquids
395
DOI
出版ステータス出版済み - 2024/02/01

ASJC Scopus 主題領域

  • 電子材料、光学材料、および磁性材料
  • 原子分子物理学および光学
  • 凝縮系物理学
  • 分光学
  • 物理化学および理論化学
  • 材料化学

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