《Computational Molecular Bioscience》

作品数：93被引量：21H指数：2
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《Computational Molecular Bioscience》
主办单位：美国科研出版社
最新期次：2024年3期更多>>
发文主题：IMOLECULARINHIBITORSLTDOCKING更多>>
发文领域：医药卫生理学自动化与计算机技术农业科学更多>>
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Systematic Analysis of Post-Translational Modifications for Increased Longevity of Biotherapeutic Proteins
《Computational Molecular Bioscience》2024年第3期125-145,共21页Justin Kim Karanveer Sadiora 
Protein-based therapeutics (PPTs) are drugs used to treat a variety of different conditions in the human body by alleviating enzymatic deficiencies, augmenting other proteins and drugs, modulating signal pathways, and...
关键词：Post-Translational Modification Protein-Based Therapeutics Therapeutic Half-Life Protein Aggregation Protein Reception 
Integration between Genomic and Computational Statistical Surveys for the Screening of SNP Genetic Variants in Inflammatory Bowel Disease (IBD) Pediatric Patients*
《Computational Molecular Bioscience》2024年第3期146-191,共46页Dago Dougba Noel Koffi N’Guessan Bénédicte Sonia Dagnogo Olefongo Daramcoum Wentoin Alimata Marie-Pierre Mauro Giacomelli Dagnogo Dramane Eboulé Ago Eliane Rebecca Yao Saraka Didier Martial Diarrassouba Nafan Giovanni Malerba Raffaele Badolato 
Inflammatory bowel diseases (IBD) are complex multifactorial disorders that include Crohn’s disease (CD) and ulcerative colitis (UC). Considering that IBD is a genetic and multifactorial disease, we screened for the ...
关键词：Inflammatory Bowel Disease (IBD) Crohn Disease (CD) Ulcerative Colitis (UC) Clinical Exome Analysis Computational Statistic SNP Genetic Variants 
Insight of Natural Compounds Halimane Diterpenoids against Mycobacterium tuberculosis: Virtual Screening, DFT, Drug-Likeness, and Molecular Dynamics Approach
《Computational Molecular Bioscience》2024年第2期35-58,共24页Laurent Gael Eyia Andiga Boris Davy Bekono Désiré Mama Bikele Pie Pascal Onguéné Amoa Luc Calvin Owono Owono Luc Léonard Mbaze Meva’a 
In the purpose to design novel antituberculosis (anti-TB) drugs agents against Mycobacterium tuberculosis (Mtb), we have built a molecular library around 42 Halimane Diterpenoids isolated from natural sources. Two Mtb...
关键词：Antituberculosis Druglikeness Density Functional Theory Halimane Diterpenoids Molecular Docking Molecular Dynamics Simulation 
Molecular Docking Studies of Botanical Beverage Mix Berries (LIFEGREENTM) against Breast Cancer Cells from Targeted Protein 1QQG, 7B5Q & 7B5O & Uterine Fibroid from Targeted Protein 2AYR, 6T41 & 3GRF
《Computational Molecular Bioscience》2024年第2期59-123,共65页Ummi Shahieda Lazaroo Bt Zurrein Shah Lazaroo Navanithan Sivanananthan Chua Kia How 
Fibroids, also called leiomyomas or myomas, are communal tumors of the muscle or uterine wall that affect about 20% of females who are of reproductive age. They can look as if singly or in clusters, and they often cea...
关键词：Uterine Fibroid Breast Cancer Molecular Docking IRS Protein BRCA1 BRCA2 MED12-a ENDOMETRIOSIS 
Expanding the Boundaries of the Chemical Space of DNA Methyltransferase 1 Modulators
《Computational Molecular Bioscience》2024年第1期1-16,共16页Massyel S. Martínez-Cortés Diana L. Prado-Romero José L. Medina-Franco 
DNA methyltransferase 1 (DNMT1), one of the main epigenetic targets, is involved in the duplication of the DNA methylation pattern during replication, and it is essential for proper mammalian development. Small molecu...
关键词：Chemical Multiverse CHEMOINFORMATICS EPIGENETICS Pharmacophore Hypothesis Small Molecules 
Structural and Functional Annotation of Hypothetical Protein of Fusobacterium nucleatum Strain MJR7757B: An in Silico Approach
《Computational Molecular Bioscience》2024年第1期17-33,共17页Md. Isrfil Hossen Fouzia Mostafa Nusrat Jahan Jannatul Ferdaus Amgad Albahi Sayed Mashequl Bari 
Fusobacterium nucleatum is an anaerobic, commensal, gram-negative oral bacterium that is carcinogenic and causes a wide range of human diseases. The present study focused on the analysis of the hypothetical protein, H...
关键词：Fusobacterium nucleatum In Silico BACTERIA Hypothetical Protein Molecular Docking 
A Computational Study of Microhydrated N-Acetyl-Phenylalaninylamide (NAPA): Kinetics and Thermodynamics
《Computational Molecular Bioscience》2023年第4期63-74,共12页Mohammad Alauddin Mohammad Masud Parvez Mohammad Abdul Matin 
The formations of [NAPA-A(H2O)n (n = 1, 2, 3, 4)] complexes have been studied employing DFT/wB97XD/cc-pVTZ computational level to understand the kinetics and thermodynamics for the hydration reac...
关键词：Microhydration DFT Transition States KINETICS THERMODYNAMICS 
Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into Its Chemical Reactivity and Potential Pharmaceutical Properties
《Computational Molecular Bioscience》2023年第3期35-47,共13页Norma Flores-Holguín Juan Frau Daniel Glossman-Mitnik 
Micropeptin EI-964 is a cyclic peptide compound isolated from a marine cyanobacterium with potent inhibitory activity against serine proteases, particularly chymotrypsin and trypsin. It has shown promising activity ag...
关键词：Micropeptin EI-964 Chemical Reactivity Conceptual DFT Computational Pharmacokinetics Pharmaceutical Drugs 
Type-2 Diabetes Mellitus and Glucagon-Like Peptide-1 Receptor toward Predicting Possible Association
《Computational Molecular Bioscience》2023年第3期48-62,共15页Nabaa Kamal Alshafei Intisar Hassan Saeed Mona Abdelrahman Mohamed Khaier 
Aim: This study aimed to investigate the effect of non-synonymous SNPs (nsSNPs) of the Glucagon-like peptide-1 Receptor (GLP-1R) gene in protein function and structure using different computational software. Introduct...
关键词：Glucagon-Like Peptide-1 Receptor Single Nucleotide Polymorphism Insilico Analysis Non Synonymous SNP SIFT Polyphen-2 GeneMANIA 
Analysis of Differential Gene Expression and Core Canonical Pathways Involved in the Epithelial to Mesenchymal Transition of Triple Negative Breast Cancer Cells by Ingenuity Pathway Analysis
《Computational Molecular Bioscience》2023年第2期21-34,共14页Elizabeth Cagle Brent Lake Anasua Banerjee Jazmine Cuffee Narendra Banerjee Darla Gilmartin Makaiyah Liverman Shennel Brown Erik Armstrong Santanu Bhattacharya Somiranjan Ghosh Tanmoy Mandal Hirendra Banerjee 
Triple Negative Breast Cancer (TNBC) is a malignant form of cancer with very high mortality and morbidity. Epithelial to Mesenchymal Transition (EMT) is the most common pathophysiological change observed in cancer cel...
关键词：Triple Negative Breast Cancer Epithelial to Mesenchymal Transition Core Canonical Pathways 
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