Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Shuyu Wang, Hongzhou Tang, Peng Shan, Zhaoxia Wu, Lei Zuo
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
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
New thiazolidine-2,4-diones as effective anti-proliferative and anti-VEGFR-2 agents: Design, synthesis, in vitro, docking, MD simulations, DFT, ADMET, and toxicity studies
Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Hazem Elkady, Abdelrahman A. Abuelkhir, Mahmoud Rashed, Mohammed S. Taghour, Mohammed A. Dahab, Hazem A. Mahdy, Alaa Elwan, Hanan A. Al-ghulikah, Eslam B. Elkaeed, Ibrahim M. Ibrahim, Dalal Z. Husein, Ahmed Metwaly, Ibrahim H. Eissa
Quantum gate algorithm for reference-guided DNA sequence alignment
Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): G.D. Varsamis, I.G. Karafyllidis, K.M. Gilkes, U. Arranz, R. Martin-Cuevas, G. Calleja, P. Dimitrakis, P. Kolovos, R. Sandaltzopoulos, H.C. Jessen, J. Wong
The marijuana-schizophrenia multifaceted nexus: Connections and conundrums towards neurophysiology
Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Pukar Khanal, Vishal S. Patil, B.M. Patil, Kunal Bhattacharya, Amit Kumar Shrivastava, Raushan K. Chaudhary, Lokjan Singh, Prarambh SR Dwivedi, Darasaguppe R. Harish, Subarna Roy
Graph Attention Network based mapping of knowledge relations between chemical spaces of Nuclear factor kappa B and <em>Centella asiatica</em>
Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Vivek P., Mithun Mohanan, Shajil U K, Sandesh E PA, Jaleel U C A
Assessment of the hypoglycemic and anti-hemostasis effects of <em>Paederia foetida</em> (L.) in controlling diabetes and thrombophilia combining in vivo and computational analysis
Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Jannatul Ferdous, Md. Ekhtiar Rahman, Farzana Sayed Sraboni, Amit Kumar Dutta, Md. Siddikur Rahman, Md. Roushan Ali, Biswanath Sikdar, Alam Khan, Md. Faruk Hasan
Computational analysis of substrate recognition of Sars-Cov-2 Mpro main protease
Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Hilal Sena Tasci, Ebru Akkus, Muslum Yildiz, Abdulkadir Kocak
Computational analysis of the interactions between Ebselen and derivatives with the active site of the main protease from SARS-CoV-2
Publication date: December 2023
Source: Computational Biology and Chemistry, Volume 107
Author(s): Guilherme Schmitt Rieder, Pablo Andrei Nogara, Folorunsho Bright Omage, Tâmie Duarte, Cristiane Lenz Dalla Corte, João Batista Teixeira da Rocha