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Computational Biology and Chemistry, Volume 106
Volume 106, October 2023
- Ritika Srivastava, Sunil K. Gupta, Farha Naaz, Parth Sarthi Sen Gupta, Madhu Yadav, Vishal Kumar Singh
, Saroj Kumar Panda, Satyaranjan Biswal
, Malay Kumar Rana, Satish Kumar Gupta, Dominique Schols
, Ramendra K. Singh:
Exploring antiviral potency of N-1 substituted pyrimidines against HIV-1 and other DNA/RNA viruses: Design, synthesis, characterization, ADMET analysis, docking, molecular dynamics and biological activity. 107910 - Suhail Haroon
, Hafsath C. A.
, Jereesh A. S.:
Generative Pre-trained Transformer (GPT) based model with relative attention for de novo drug design. 107911 - Kiran Bharat Lokhande, Arti Kale, Bhagyashree Shahakar, Ashish Shrivastava
, Neelu Nawani, K. Venkateswara Swamy, Ashutosh Singh, Sarika Vishnu Pawar:
Terpenoid phytocompounds from mangrove plant Xylocarpus moluccensis as possible inhibitors against SARS-CoV-2: In silico strategy. 107912 - Sonali Tayal
, Sonika Bhatnagar
:
Role of molecular mimicry in the SARS-CoV-2-human interactome for pathogenesis of cardiovascular diseases: An update to ImitateDB. 107919 - Hengyuan Miao, Ercan Engin Kuruoglu
, Tao Xu:
Non-homogeneous Poisson and renewal processes as spatial models for cancer mutation. 107922 - Meiqin Gong, Yuchen He, Maocheng Wang, Yongqing Zhang, Chunli Ding:
Interpretable single-cell transcription factor prediction based on deep learning with attention mechanism. 107923 - Linjie Wang, Wei Li, Weidong Xie, Rui Wang, Kun Yu:
Dual-GCN-based deep clustering with triplet contrast for ScRNA-seq data analysis. 107924 - Nina Petrovic
, Magbubah Essack, Ahmad Sami, George Perry
, Takashi Gojobori, Esma R. Isenovic, Vladan P. Bajic:
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. 107925 - Shantanu Gupta, Daner Acunha Silveira, Ronaldo Fumio Hashimoto:
A Boolean model of the oncogene role of FAM111B in lung adenocarcinoma. 107926 - Kaushik Bhargav Sivangi, Santhosh Amilpur, Chandra Mohan Dasari:
ReGen-DTI: A novel generative drug target interaction model for predicting potential drug candidates against SARS-COV2. 107927 - Souad A. El-Metwally, Abdelrahman A. Abuelkhir, Hazem Elkady
, Mohammed S. Taghour, Ibrahim M. Ibrahim, Dalal Z. Husein, Aisha A. Alsfouk
, Ahlam Sultan, Ahmed Ismail, Samy Y. Elkhawaga
, Eslam B. Elkaeed, Ahmed M. Metwaly
, Ibrahim H. Eissa:
In vitro and in silico evaluation of new thieno[2,3-d]pyrimidines as anti-cancer agents and apoptosis inducers targeting VEGFR-2. 107928 - Tzu-Hsien Yang
, Zhan-Yi Liao, Yu-Huai Yu, Min Hsia:
RDDL: A systematic ensemble pipeline tool that streamlines balancing training schemes to reduce the effects of data imbalance in rare-disease-related deep-learning applications. 107929 - Goncagül Serdaroglu, Nesimi Uludag
, Elvan Üstün:
An efficient new method of ytterbium(III) triflate catalysis approach to the synthesis of substituted pyrroles: DFT, ADMET, and molecular docking investigations. 107930 - Redi Aditama, Zulfikar Achmad Tanjung, Victor Aprilyanto, Widyartini Made Sudania, Condro Utomo, Tony Liwang:
Identification of oil palm cis-regulatory elements based on DNA free energy and single nucleotide polymorphism density. 107931 - 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
:
Ugi efficient synthesis of novel N-alkylated lipopeptides, antimicrobial properties and computational studies in Staphylococcus aureus via MurD antibacterial target. 107932 - Juri Jin, Md. Helal Uddin Chowdhury, Tuhin Das, Sourav Biswas, Ke Wang, Md. Hafizur Rahman, Ki Young Choi, Md. Adnan:
Chemico-biological interaction unraveled the potential mechanistic pathway of Ixeridium dentatum compounds against atopic dermatitis. 107933 - Elif Kubat Oktem, Ummuhan Demir
, Metin Yazar, Kazim Yalçin Arga
:
Three candidate anticancer drugs were repositioned by integrative analysis of the transcriptomes of species with different regenerative abilities after injury. 107934 - Tushar Ranjan Sahoo, Sabyasachi Patra
, Swati Vipsita:
Decision tree classifier based on topological characteristics of subgraph for the mining of protein complexes from large scale PPI networks. 107935 - Lucia Sessa
, Simona Concilio
, Francesco Marrafino
, Arkadeep Sarkar, Rosita Diana, Stefano Piotto:
Theoretical investigation of hydroxylated analogues of valinomycin as potassium transporter. 107936 - Salaheddine Redouane
, Houda Harmak, Zouhair Elkarhat, Hicham Charoute, Abderrahim Malki, Abdelhamid Barakat, Hassan Rouba:
Exploring the impact of CYP11A1's missense SNPs on the interaction between CYP11A1 and cholesterol: A comprehensive structural analysis and MD simulation study. 107937 - Lacksany Phongphane
, Siti Nurshahira Mohd Radzuan, Mohamad Hafizi Abu Bakar, Mohammad Tasyriq Che Omar, Unang Supratman, Desi Harneti, Habibah A. Wahab, Mohamad Nurul Azmi:
Synthesis, biological evaluation, and molecular modelling of novel quinoxaline-isoxazole hybrid as anti-hyperglycemic. 107938 - Alan G. Holt, Adrian M. Davies:
The prevalence of dementia in humans could be the result of a functional adaptation. 107939 - Madhavi Sahadevan, Mullainathan Sundaram, Subramanian Karunagaran:
Quantum mechanical approaches and molecular docking studies of metal based anticancer drugs cis-Diammine glycolato platinum and Diaminocyclohexane oxalatoplatinum structures. 107940
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