Preethi V, Vijukumar V G, AnilaRaj S, Vidya V G
Department of Chemistry, University College, Paalayam, Thiruvananthapuram, 695034, Kerala, India.
Heliyon. 2024 Apr 26;10(9):e29689. doi: 10.1016/j.heliyon.2024.e29689. eCollection 2024 May 15.
Breast cancer, one of the most serious issues worldwide, has been raising day by day. It has now become a necessary to develop a suitable drug to combat this terrible illness. Schiff bases are increasingly being used as powerful medications for a number of illnesses. BNH has now synthesized from Benzil and Nicotinic hydrazide and characterized experimentally by FT-IR, UV, H NMR,CNMR and Mass analysis. DFT calculations were done using Gaussian 16 W with B3LYP/6-311 + G (d,p) and geometry of the compound is optimized. Frontier Molecular orbit (FMO), Mullikan atomic charges and Molecular Electrostatic Potential (MEP) were studied. Invitro antimicrobial studies were done using various bacteria and fungi. The synthesized compound is appropriate against bacterial and fungal actions. Invitro study were done using MCF-7 cell lines to analyze the anticancer property of the ligand. The outcome suggests that BNH may be employed in the future as a novel anticancer medication.
乳腺癌是全球最严重的问题之一，且日益严重。现在开发一种合适的药物来对抗这种可怕的疾病已成为必要。席夫碱越来越多地被用作治疗多种疾病的强效药物。现已由苯偶酰和烟酰肼合成了BNH，并通过傅里叶变换红外光谱（FT-IR）、紫外光谱（UV）、氢核磁共振谱（H NMR）、碳核磁共振谱（CNMR）和质谱分析进行了实验表征。使用高斯16W以B3LYP/6-311+G(d,p)进行密度泛函理论（DFT）计算，并对化合物的几何结构进行了优化。研究了前线分子轨道（FMO）、穆利肯原子电荷和分子静电势（MEP）。使用各种细菌和真菌进行了体外抗菌研究。合成的化合物对细菌和真菌作用具有活性。使用MCF-7细胞系进行体外研究以分析该配体的抗癌特性。结果表明，BNH未来可能作为一种新型抗癌药物使用。
