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ORCIDComputational Biology and Chemistry, Volume 107
Volume 107, December 2023
- Aakansha Gupta, Rahul Katarya
:
A deep-SIQRV epidemic model for COVID-19 to access the impact of prevention and control measures. 107941 - Sneha Subramaniyan, Hemavathy Nagarajan, Umashankar Vetrivel, Jeyaraman Jeyakanthan:
Multilayer precision-based screening of potential inhibitors targeting Mycobacterium tuberculosis acetate kinase using in silico approaches. 107942 - Shuyu Wang, Hongzhou Tang, Peng Shan, Zhaoxia Wu, Lei Zuo:
ProS-GNN: Predicting effects of mutations on protein stability using graph neural networks. 107952 - 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:
Design, semi-synthesis, anti-cancer assessment, docking, MD simulation, and DFT studies of novel theobromine-based derivatives as VEGFR-2 inhibitors and apoptosis inducers. 107953 - Jannatul Ferdous, Md Ekhtiar Rahman, Farzana Sayed Sraboni, Amit Kumar Dutta, Md. Siddikur Rahman, Md. Roushan Ali, Biswanath Sikdar, Alam Khan, Md. Faruk Hasan:
Assessment of the hypoglycemic and anti-hemostasis effects of Paederia foetida (L.) in controlling diabetes and thrombophilia combining in vivo and computational analysis. 107954 - Vivek P, Mithun Mohanan, Shajil U. K, Sandesh E. PA, Jaleel U. C. A:
Graph Attention Network based mapping of knowledge relations between chemical spaces of Nuclear factor kappa B and Centella asiatica. 107955 - Guilherme Schmitt Rieder, Pablo Andrei Nogara, Folorunsho Bright Omage, Tâmie Duarte, Cristiane Lenz Dalla Corte, João Batista Teixeira da Rocha:
Computational analysis of the interactions between Ebselen and derivatives with the active site of the main protease from SARS-CoV-2. 107956 - Pukar Khanal, Vishal S. Patil, Basanagouda M. Patil, Kunal Bhattacharya, Amit Kumar Shrivastava, Raushan Kumar Chaudhary, Lokjan Singh, Prarambh S. R. Dwivedi, Darasaguppe R. Harish, Subarna Roy:
The marijuana-schizophrenia multifaceted nexus: Connections and conundrums towards neurophysiology. 107957 - 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 M. Metwaly, Ibrahim H. Eissa:
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. 107958 - Georgios D. Varsamis, Ioannis G. Karafyllidis, K. M. Gilkes, U. Arranz, Rafael Martin-Cuevas, G. Calleja, Panagiotis Dimitrakis, P. Kolovos, R. Sandaltzopoulos, H. C. Jessen, J. Wong:
Quantum gate algorithm for reference-guided DNA sequence alignment. 107959 - Hilal Sena Tasci, Ebru Akkus, Muslum Yildiz, Abdulkadir Kocak:
Computational analysis of substrate recognition of Sars-Cov-2 Mpro main protease. 107960 - Isil Kutluturk Karagöz, Mucahit Kaya, René Rückert, Nazli Bozman, Vildan Kaya, Halim Bayram, Mustafa Yildirim:
A bioinformatic analysis: Previous allergen exposure may support anti- SARS-CoV-2 immune response. 107961 - Helmi Husaini Zainal Fithri, Zalikha Ibrahim, Ernie Zuraida Ali:
Impact of GSK199 and GSK106 binding on protein arginine deiminase IV stability and flexibility: A computational approach. 107962 - Ahmad Hassan, Muhammad Adnan Iqbal, Haq Nawaz Bhatti, Muhammad Shahid:
N-heterocyclic carbene based Bi-nuclear organoselenium compounds impart a mild biocidal potential compared to their ligands: Synthesis, characterization, computational studies. 107963 - Shahanaj Ismail, Tajalli Ilm Chandel, Jaganathan Ramakrishnan, Rizwan Hasan Khan, Kumaradhas Poomani, Natarajan Devarajan:
Phytochemical profiling, human insulin stability and alpha glucosidase inhibition of Gymnema latifolium leaves aqueous extract: Exploring through experimental and in silico approach. 107964 - Lovika Mittal, Rajiv K. Tonk, Amit Awasthi, Shailendra Asthana:
Harnessing the druggability at orthosteric and allosteric sites of PD-1 for small molecule discovery by an integrated in silico pipeline. 107965 - Jorge Rojas-Vargas, Hugo G. Castelán-Sánchez, Liliana Pardo-López:
HADEG: A curated hydrocarbon aerobic degradation enzymes and genes database. 107966 - Hussein maitham Qassim, Bagher Seyedalipour, Payam Baziyar, Salman Ahamady-Asbchin:
Polyphenolic flavonoid compounds act as the inhibitory potential of aggregation process: Implications for the prevention and therapeutics against FALS-associated D101G SOD1 mutant. 107967 - Huaihu Li, Shunfang Wang, Weihua Zheng, Li Yu:
Multi-dimensional search for drug-target interaction prediction by preserving the consistency of attention distribution. 107968 - Gelany Aly Abdelkader, Soualihou Ngnamsie Njimbouom, Tae-Jin Oh, Jeong-Dong Kim:
ResBiGAAT: Residual Bi-GRU with attention for protein-ligand binding affinity prediction. 107969 - Xiang Li, Gang-Ao Wang, Zhuoyu Wei, Hong Wang, Xiaolei Zhu:
Protein-DNA interface hotspots prediction based on fusion features of embeddings of protein language model and handcrafted features. 107970 - Mengying Wang, Weimin Li, Xiao Yu, Yin Luo, Ke Han, Can Wang, Qun Jin:
AffinityVAE: A multi-objective model for protein-ligand affinity prediction and drug design. 107971 - Gaili Li, Yongna Yuan, Ruisheng Zhang:
Ensemble of local and global information for Protein-Ligand Binding Affinity Prediction. 107972 - Ramdas Kapila, Sumalatha Saleti:
Optimizing fetal health prediction: Ensemble modeling with fusion of feature selection and extraction techniques for cardiotocography data. 107973 - Abida Sultana, Sadia Jannat Mitu, Md Naimul Pathan, Mohammed Nasir Uddin, Md. Ashraf Uddin, Sunil Aryal:
4mC-CGRU: Identification of N4-Methylcytosine (4mC) sites using convolution gated recurrent unit in Rosaceae genome. 107974
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