Publication date: October 2023
Source: Computational Biology and Chemistry, Volume 106
Author(s): Elif Kubat Oktem, Ummuhan Demir, Metin Yazar, Kazim Yalcin Arga
Author Archives: ScienceDirect Publication: Computational Biology and Chemistry
Ugi efficient synthesis of novel N–alkylated lipopeptides, antimicrobial properties and computational studies in Staphylococcus aureus <em>via</em> MurD antibacterial target
Publication date: October 2023
Source: Computational Biology and Chemistry, Volume 106
Author(s): Oscar Valdes, Akbar Ali, Verónica Carrasco-Sánchez, Gustavo Cabrera-Barjas, Esteban Duran-Lara, Muhammad Ibrahim, Sajjad Ahmad, Rachel Moreno, Odette Concepción, Alexander F. de la Torre, Muhammad Abrar, Luis Morales-Quintana, Diana Abril
MicroRNA networks linked with BRCA1/2, PTEN, and common genes for Alzheimer’s disease and breast cancer share highly enriched pathways that may unravel targets for the AD/BC comorbidity treatment
Publication date: October 2023
Source: Computational Biology and Chemistry, Volume 106
Author(s): Nina Petrović, Magbubah Essack, Ahmad Šami, George Perry, Takashi Gojobori, Esma R. Isenović, Vladan P. Bajić
Exploring the impact of <em>CYP11A1</em>’s missense SNPs on the interaction between CYP11A1 and cholesterol: A comprehensive structural analysis and MD simulation study
Publication date: October 2023
Source: Computational Biology and Chemistry, Volume 106
Author(s): Salaheddine Redouane, Houda Harmak, Zouhair Elkarhat, Hicham Charoute, Abderrahim Malki, Abdelhamid Barakat, Hassan Rouba
Multilayer precision-based screening of potential inhibitors targeting <em>Mycobacterium tuberculosis</em> acetate kinase using <em>in silico</em> approaches
Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Sneha Subramaniyan, Hemavathy Nagarajan, Umashankar Vetrivel, Jeyakanthan Jeyaraman
Design, semi-synthesis, anti-cancer assessment, docking, MD simulation, and DFT studies of novel theobromine-based derivatives as VEGFR-2 inhibitors and apoptosis inducers
Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Ibrahim H. Eissa, Reda G. Yousef, Hazem Elkady, Eslam B. Elkaeed, Aisha A. Alsfouk, Dalal Z. Husein, Ibrahim M. Ibrahim, Mostafa.A. Elhendawy, Murrell Godfrey, Ahmed M. Metwaly
ProS-GNN: Predicting effects of mutations on protein stability using graph neural networks
Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Shuyu Wang, Hongzhou Tang, Peng Shan, Zhaoxia Wu, Lei Zuo
A deep-SIQRV epidemic model for COVID-19 to access the impact of prevention and control measures
Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Aakansha Gupta, Rahul Katarya
AffinityVAE: A multi-objective model for protein-ligand affinity prediction and drug design
Publication date: Available online 11 October 2023
Source: Computational Biology and Chemistry
Author(s): Mengying Wang, Weimin Li, Xiao Yu, Yin Luo, Ke Han, Can Wang, Qun Jin
Protein-DNA interface hotspots prediction based on fusion features of embeddings of protein language model and handcrafted features
Publication date: Available online 10 October 2023
Source: Computational Biology and Chemistry
Author(s): Xiang Li, Gang-Ao Wang, Zhuoyu Wei, Hong Wang, Xiaolei Zhu