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ORCIDComputational Biology and Chemistry, Volume 104
Volume 104, June 2023
- Mohnad Abdalla
, Amgad M. Rabie:
Dual computational and biological assessment of some promising nucleoside analogs against the COVID-19-Omicron variant. 107768 - Patil Shivprasad Suresh, Veerbhan Kesarwani, Surekha Kumari, Ravi Shankar, Upendra Sharma:
Bisbenzylisoquinolines from Cissampelos pareira L. as antimalarial agents: Molecular docking, pharmacokinetics analysis, and molecular dynamic simulation studies. 107826 - Sakshi Gupta, Sunita Kumawat, Zeeshan Fatima, Priya, Samrat Chatterjee:
Quantitative analysis of the bioenergetics of Mycobacterium tuberculosis along with Glyoxylate cycle as a drug target under inhibition of enzymes using Petri net. 107828 - Kiran Bharat Lokhande, Ayushi Tiwari, Swapnil Gaikwad, Supriya Kore, Neelu Nawani, Minal Wani, K. Venkateswara Swamy, Sarika Vishnu Pawar:
Computational docking investigation of phytocompounds from bergamot essential oil against Serratia marcescens protease and FabI: Alternative pharmacological strategy. 107829 - Julia Rahman, M. A. Hakim Newton, Md. Al Mehedi Hasan, Abdul Sattar:
Real-to-bin conversion for protein residue distances. 107834 - Lara A. Patel, Timothy J. Waybright, Andrew G. Stephen, Chris Neale:
GAP positions catalytic H-Ras residue Q61 for GTP hydrolysis in molecular dynamics simulations, complicating chemical rescue of Ras deactivation. 107835 - Jiasi Luan, Baichun Hu, Hanxun Wang, Haihan Liu, Shizhun Wang, Lu Chen, Weixia Li, Jian Wang, Mao-Sheng Cheng:
Insights into β3-adrenoceptor agonism through comprehensive in silico investigation. 107836 - Sedigheh Zolaktaf, Frits Dannenberg, Mark Schmidt, Anne Condon, Erik Winfree:
Predicting DNA kinetics with a truncated continuous-time Markov chain method. 107837 - Liang Dou, Zhen Zhang, Dan liu, Ying Qian, Qian Zhang:
BCM-DTI: A fragment-oriented method for drug-target interaction prediction using deep learning. 107844 - Reuben Jyong Kiat Foo, Siqi Tian, Ern Yu Tan, Wilson Wen Bin Goh:
A novel survival prediction signature outperforms PAM50 and artificial intelligence-based feature-selection methods. 107845 - Xiang-Ming Wang, Gang Chen, Yi-Wu Dang, Jing Li, Ping Li, Zu-Yun Li:
A comprehensive investigation regarding the clinical significance of ITGB4 in oral squamous cell carcinoma combining immunohistochemistry, RNA-seq, and microarray data. 107846 - Wentian Li, Donald Hamelberg:
Editorial. 107847 - Jameel M. Abduljalil, Abdo A. Elfiky, El-Sayed T. A. Sayed, Maha M. AlKhazindar:
Computational identification of drug-like marine natural products as potential RNA polymerase inhibitors against Nipah virus. 107850 - Chinyere Aloke, Emmanuel A. Iwuchukwu, Ikechukwu Achilonu:
Exploiting Copaifera salikounda compounds as treatment against diabetes: An insight into their potential targets from a computational perspective. 107851 - Gérard Vergoten, Christian Bailly:
N-glycosylation reinforces interaction of immune checkpoint TIM-3 with a small molecule ligand. 107852 - Runtao Yang, Jiaming Liu, Lina Zhang:
ECAmyloid: An amyloid predictor based on ensemble learning and comprehensive sequence-derived features. 107853 - William Irvine, Marshall Tyler, Rupika Delgoda:
In silico characterization of the psilocybin biosynthesis pathway. 107854 - Kamal Tabti, Iqrar Ahmad, Imran Zafar, Abdelouahid Sbai, Hamid Maghat, Mohammed Bouachrine, Tahar Lakhlifi:
Profiling the structural determinants of pyrrolidine derivative as gelatinases (MMP-2 and MMP-9) inhibitors using in silico approaches. 107855 - Grittin Phengsakun, Bundit Boonyarit, Thanyada Rungrotmongkol, Wipa Suginta:
Structure-based virtual screening for potent inhibitors of GH-20 β-N-acetylglucosaminidase: Classical and machine learning scoring functions, and molecular dynamics simulations. 107856 - Han Li, Zhen-jie Hou, Wen-guang Zhang, Jia Qu, Hai-bin Yao, Yan Chen:
Prediction of potential drug-microbe associations based on matrix factorization and a three-layer heterogeneous network. 107857 - Meiyu Duan, Yaqing Liu, Dong Zhao, Haijun Li, Gongyou Zhang, Hongmei Liu, Yueying Wang, Yusi Fan, Lan Huang, Fengfeng Zhou:
Gender-specific dysregulations of nondifferentially expressed biomarkers of metastatic colon cancer. 107858 - Arijita Sarkar, Troyee Das, Gourab Das, Zhumur Ghosh:
MicroRNA mediated gene regulatory circuits leads to machine learning based preliminary detection of acute myeloid leukemia. 107859 - Sylwester Kloska, Krzysztof Palczynski, Tomasz Marciniak, Tomasz Talaska, Marissa Miller, Beata J. Wysocki, Paul H. Davis, Tadeusz A. Wysocki:
Conversion of fat to cellular fuel - Fatty acids β-oxidation model. 107860 - Imad Ahmad, Haroon Khan, Goncagül Serdaroglu:
Physicochemical properties, drug likeness, ADMET, DFT studies, and in vitro antioxidant activity of oxindole derivatives. 107861 - Lin-Ping Wang, Jin-Xing Liu, Junliang Shang, Xiangzhen Kong, Boxin Guan, Juan Wang:
KGLRR: A low-rank representation K-means with graph regularization constraint method for Single-cell type identification. 107862 - Bo Peng, Yongqing Zhang, Manqing Wang, Jun Chen, Dongrui Gao:
T-A-MFFNet: Multi-feature fusion network for EEG analysis and driving fatigue detection based on time domain network and attention network. 107863 - Shizun Wang, Jiasi Luan, Lu Chen, Haihan Liu, Weixia Li, Jian Wang:
Computational characteristics of the structure-activity relationship of inhibitors targeting Pks13-TE domain. 107864 - Damilola S. Bodun, Damilola A. Omoboyowa, Olaposi I. Omotuyi, Ezekiel A. Olugbogi, Toheeb A. Balogun, Chiamaka J. Ezeh, Emmanuel S. Omirin:
QSAR-based virtual screening of traditional Chinese medicine for the identification of mitotic kinesin Eg5 inhibitors. 107865 - Ananya Natarajan, Nikhil Chivukula, Gokul Balaji Dhanakoti, Ajaya Kumar Sahoo, Janani Ravichandran, Areejit Samal:
EPEK: Creation and analysis of an Ectopic Pregnancy Expression Knowledgebase. 107866 - Sunil Kumar, Asmita Das:
Peripheral blood mononuclear cell derived biomarker detection using eXplainable Artificial Intelligence (XAI) provides better diagnosis of breast cancer. 107867 - Robert Malory Alarcon Flores, Simone Queiroz Pantaleão, Sheila Cruz Araujo, Humberto Miguel Garay-Malpartida, Káthia Maria Honório:
Structural analysis of factors related to FAM3C/ILEI dimerization and identification of inhibitor candidates targeting cancer treatment. 107869 - Elaheh Ataollahi, Aida Solhjoo, Zahra Rezaei, Marzieh Behrouz, Reza Heidari, Mohammad Reza shahbazi, Reza Foroozanad, Leila Zamani, Soghra Khabnadideh, Leila Emami:
Novel 1,4 benzothiazine 3-one derivatives as anticonvulsant agents: Design, synthesis, biological evaluation and computational studies. 107870 - Satyabrata Majumder, Giuseppe Deganutti, Ludovico Pipitò, Dwaipayan Chaudhuri, Joyeeta Datta, Kalyan Giri:
Computer-aided de novo design and optimization of novel potential inhibitors of HIV-1 Nef protein. 107871 - Hai Duc Nguyen, Min-Sun Kim:
Identification of promising inhibitory heterocyclic compounds against acetylcholinesterase using QSAR, ADMET, biological activity, and molecular docking. 107872 - Maysaa Alakbaree, Abbas Hashim Abdulsalam, Haron H. Ahmed, Farah Hasan Ali, Ahmed Al-Hili, Mohd Shahir Shamsir Omar, Mona Alonazi, Joazaizulfazli Jamalis, Nurriza Ab Latif, Muaawia Ahmed Hamza, Syazwani Itri Amran:
A computational study of structural analysis of Class I human glucose-6-phosphate dehydrogenase (G6PD) variants: Elaborating the correlation to chronic non-spherocytic hemolytic anemia (CNSHA). 107873 - Muhammad Attique, Tamim Alkhalifah, Fahad Alturise, Yaser Daanial Khan:
DeepBCE: Evaluation of deep learning models for identification of immunogenic B-cell epitopes. 107874 - Shraddha Parate, Vikas Kumar, Jong Chan Hong, Keun Woo Lee:
Investigation of Macrocyclic mTOR Modulators of Rapamycin Binding Site via Pharmacoinformatics Approaches. 107875 - Aditi Gangopadhyay, Achintya Saha:
Exploring allosteric hits of the NS2B-NS3 protease of DENV2 by structure-guided screening. 107876 - Shatha Awawdeh, Hasan Rawashdeh, Haneen Aljalodi, Rafeef Abu shamleh, Sumyah Alshorman:
Vaginal birth after cesarean section prediction model for Jordanian population. 107877 - Franklin Ingrid Kamga Youmbi, Vianney Kengne Tchendji, Clémentin Tayou Djamégni:
P-FARFAR2: A multithreaded greedy approach to sampling low-energy RNA structures in Rosetta FARFAR2. 107878 - Jingyu Zhu, Dan Sun, Xintong Li, Lei Jia, Yanfei Cai, Yun Chen, Jian Jin, Li Yu:
Developing new PI3Kγ inhibitors by combining pharmacophore modeling, molecular dynamic simulation, molecular docking, fragment-based drug design, and virtual screening. 107879 - Muhammad Asam Raza, Umme Farwa, Muhammad Danish, Seyhan Ozturk, Aysen Alaman Aagar, Necmi Dege, Shafiq Ur Rehman, Abdullah G. Al-Sehemi:
Computational modeling of imines based anti-oxidant and anti-esterases compounds: Synthesis, single crystal and In-vitro assessment. 107880
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