原子-键电负性均衡方法中的σπ模型及应用

带有双键或共轭双键的化合物可进行加成、氧化和聚合等反应,在有机、生物和制药等领域用途广泛．密度泛函理论下的电负性均衡方法在研讨分子电荷分布和反应性等方面有独特优势［１～４］．在电负性均衡方法中,Ｍｏｒｔｉｅｒ［１］的电负性均衡方法引人注目,但其未考虑分子中化学键的存在．Ｇｈｏｓｈ［２］的半经验电负性均衡方法考虑了化学键电荷,但键电荷取值假定太简单,只能处理双原子分子．Ｙａｎｇ［３,４］等的原子－键电负性均衡方法同时考虑了分子中原子和化学键的存在,取得令人满意的结果．至今尚无人明确地考虑双键的结构…     

关于"圆盘定理的改进与弱连对角占优矩阵"一文的注记

本文指出《应用数学学报》中一文的错误,分析了产生错误的原因,同时给出修正的矩阵谱包含域及特征值定理,推广与改进了佟文廷（１９７７）以及叶伯英（１９８５）的相应结果。     

Small-scale Self-focusing of Intense Laser Beams in Nonlinear Media with Loss

1　Ｉｎｔｒｏｄｕｃｔｉｏｎ　　Ｉｔｉｓｗｅｌｌｋｎｏｗｎｔｈａｔｓｍａｌｌ ｓｃａｌｅｓｅｌｆ ｆｏｃｕｓｉｎｇ (ＳＳＳＦ)ｃａｎｃａｕｓｅｔｈｅｄｅｇｒａｄａｔｉｏｎａｎｄｂｒｅａｋｕｐｏｆｈｉｇｈｐｏｗｅｒｌａｓｅｒｂｅａｍｓｂｙａｍｐｌｉｆｙｉｎｇｓｍａｌｌ ｓｃａｌｅｂｅａｍｉｍｐｅｒｆｅｃｔｉｏｎｓ.Ｔｈｉｓｐｒｏｂｌｅｍｉｓｏｆｐｒａｃｔｉｃａｌｉｍｐｏｒｔａｎｃｅｂｅｃａｕｓｅｉｔｉｓｔｈｅｍａｉｎｆａｃｔｏｒｌｉｍｉｔｉｎｇｔｈｅｍａｘｉｍｕｍ ｐｏｗｅｒａｖａｉｌａｂｌｅｆｒｏｍａ…     

Integrated Machine Learning and Chemoinformatics-Based Screening of Mycotic Compounds against Kinesin Spindle ProteinEg5 for Lung Cancer Therapy

Among the various types of cancer, lung cancer is the second most-diagnosed cancer worldwide. The kinesin spindle protein, Eg5, is a vital protein behind bipolar mitotic spindle establishment and maintenance during mitosis. Eg5 has been reported to contribute to cancer cell migration and angiogenesis impairment and has no role in resting, non-dividing cells. Thus, it could be considered as a vital target against several cancers, such as renal cancer, lung cancer, urothelial carcinoma, prostate cancer, squamous cell carcinoma, etc. In recent years, fungal secondary metabolites from the Indian Himalayan Region (IHR) have been identified as an important lead source in the drug development pipeline. Therefore, the present study aims to identify potential mycotic secondary metabolites against the Eg5 protein by applying integrated machine learning, chemoinformatics based in silico-screening methods and molecular dynamic simulation targeting lung cancer. Initially, a library of 1830 mycotic secondary metabolites was screened by a predictive machine-learning model developed based on the random forest algorithm with high sensitivity (1) and an ROC area of 0.99. Further, 319 out of 1830 compounds screened with active potential by the model were evaluated for their drug-likeness properties by applying four filters simultaneously, viz., Lipinski’s rule, CMC-50 like rule, Veber rule, and Ghose filter. A total of 13 compounds passed from all the above filters were considered for molecular docking, functional group analysis, and cell line cytotoxicity prediction. Finally, four hit mycotic secondary metabolites found in fungi from the IHR were screened viz., (−)-Cochlactone-A, Phelligridin C, Sterenin E, and Cyathusal A. All compounds have efficient binding potential with Eg5, containing functional groups like aromatic rings, rings, carboxylic acid esters, and carbonyl and with cell line cytotoxicity against lung cancer cell lines, namely, MCF-7, NCI-H226, NCI-H522, A549, and NCI H187. Further, the molecular dynamics simulation study confirms the docked complex rigidity and stability by exploring root mean square deviations, root mean square fluctuations, and radius of gyration analysis from 100 ns simulation trajectories. The screened compounds could be used further to develop effective drugs against lung and other types of cancer.