The influence of π-conjugated bridge on photoabsorption and charge transfer characteristics of Diketo-Pyrrolo-Pyrrole derivatives [0.03%]
共轭桥对 diketo-pyrrolo-pyrrole 衍生物光吸收及电荷转移特性的影响研究
Haoran Ni,Yaochuan Wang,Ding Zhang et al.
Haoran Ni et al.
In this work, three D-π-A-π-D structural Diketo-Pyrrolo-Pyrrole (DPP) derivatives have been designed and simulated, which have the same electron acceptor and donor connected by different π-conjugated bridges. The intramolecular charge tr...
The role of donor units in band gap engineering of donor-acceptor conjugated polymers [0.03%]
给受体共轭聚合物带隙工程中给体单元的作用
Tugba Haciefendioglu,Erol Yildirim
Tugba Haciefendioglu
Most used 60 distinct electron-donating units have been modelled, analyzed, and compared using density functional theory (DFT) for tetramer structures in the form (D-B-A-B)4 with fixed acceptor and bridge units, where D, A and B represents ...
Probing the antibacterial mechanism of Aloe vera based on network pharmacology and computational analysis [0.03%]
基于网络药理学和计算分析探究芦荟的抗菌机制
Qian Tang,Jingle Chu,Peiqi Peng et al.
Qian Tang et al.
Bacterial resistance has emerged as a major clinical challenge globally. Natural products, such as Aloe vera, offer promising antimicrobial potential due to their diverse active components. However, the explicit molecular mechanisms remain ...
Integrative in silico analysis to explore the potential of Zingiberaceae compounds to inhibit estrogen receptor alpha activity in breast cancer [0.03%]
综合的计算分析探讨姜科化合物抑制乳腺癌雌激素受体α活性的潜力
Amit Dubey,Hamad A Al-Lohedan,Mohd Sajid Ali et al.
Amit Dubey et al.
The estrogen receptor alpha (ERα) is a critical player in breast cancer progression, making it a key target for therapeutic development. This study employed an advanced computational method to discover potential inhibitors of ERα from a l...
Experimental and computational analysis of benzothiophene as a selective inhibitors of diabetes mellitus [0.03%]
苯并噻吩作为糖尿病的选择性抑制剂的实验和计算分析
Shoaib Khan,Mujaddad Ur Rehman,Tayyiaba Iqbal et al.
Shoaib Khan et al.
Diabetes mellitus results in chronic hyperglycemia, affecting more than one hundred million people over the world. To treat diabetes mellitus, novel benzothiophene-derived thiadiazole analogues (1-17) were synthesized to biological assess t...
Exploring phytochemicals and marine natural products as alternative therapeutic agents targeting phosphotransacetylase (PTA) in Mycobacterium tuberculosis: An underexplored drug target [0.03%]
探索植物化学物质和海洋天然产物作为针对结核分枝杆菌磷酸基转移乙酰酶(PTA)的替代治疗药物：一个亟待开发的药物靶点
Sneha Subramaniyan,Manikandan Jayaraman,Jeyakanthan Jeyaraman
Sneha Subramaniyan
Tuberculosis (TB), caused by Mycobacterium tuberculosis (MTB), remains a significant global health threat due to its widespread prevalence and increasing drug resistance. This study targets phosphotransacetylase (PTA), an essential enzyme i...
Exploring the catalytic performance of ligand-functionalized Cu-BTC paddlewheels in carboxylative cyclization of propargyl alcohol with CO2: DFT and SISSO insights [0.03%]
配体功能化的Cu-BTC桨轮在丙炔醇与CO2羧基化环化中的催化性能研究：DFT和SISSO见解
Jakkapan Sirijaraensre
Jakkapan Sirijaraensre
The M06-L functional with the 6-31G(d,p) and SDD ECP basis sets, was used to investigate the structure and electronic properties of defective linker-coordinated paddlewheel complexes (Cu-BTC(L1-L4)) in the catalytic conversion of propargyl ...
Hydrogen storage in graphitic carbon nitride coordinated with boron clusters: A DFT study [0.03%]
硼团簇修饰的石墨碳氮化合物储氢性能的第一性原理研究
Blanca Alicia Guardado Villegas,Roberto García Carrillo,Nora Aleyda García et al.
Blanca Alicia Guardado Villegas et al.
The search for novel materials capable of adsorbing molecular hydrogen is of great interest due to the urgent need to replace polluting fossil fuels with clean energy sources. This study evaluates the adsorption of hydrogen molecules using ...
Molecular property prediction based on graph contrastive learning with partial feature masking [0.03%]
基于图对比学习的部分特征掩码的分子特性预测
Kunjie Dong,Xiaohui Lin,Yanhui Zhang
Kunjie Dong
Molecular representation learning facilitates multiple downstream tasks such as molecular property prediction (MPP) and drug design. Recent studies have shown great promise in applying self-supervised learning (SSL) to cope with the data sc...
Targeting OPA1 protein for therapeutic intervention in autosomal dominant optic atrophy: In silico drug discovery [0.03%]
针对常染色体显性视神经萎缩的OPA1蛋白进行药物干预研究：计算药物发现方法
Azhar Iqbal,Muhammad Sajid,Guendouzi Abdelkrim et al.
Azhar Iqbal et al.
Autosomal dominant hereditary optic atrophy (ADOA) is a prevalent hereditary condition characterized by the gradual and simultaneous deterioration of vision. Mutations in Optic atrophy 1 (OPA1) have been linked to ADOA, the prevailing form ...