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Identify potential drug candidates within a high-quality compound search space.
Brief Bioinform
November 2024
The Quzhou Affiliated Hospital of Wenzhou Medical University, Quzhou People's Hospital, No. 100, Minjiang Avenue, Smart New Town, Quzhou, Zhejiang Province, 324000, China.
The identification of potential effective drug candidates is a fundamental step in new drug discovery, with profound implications for pharmaceutical research and the healthcare sector. While many computational methods have been developed for such predictions and have yielded promising results, two challenges persist: (i) The cold start problem of new drugs, which increases the difficulty of prediction due to lack of historical data or prior knowledge. (ii) The vastness of the compound search space for potential drug candidates.
View Article and Find Full Text PDFOnonin's Antagonistic Activity towards TRPV1: Insights from Molecular Dynamics and Capsaicin-Evoked Calcium Response in DRG Neurons.
Curr Med Chem
January 2025
Department of Anatomy and Histology, School of Medicine, The University of Jordan, 11942, Amman, Jordan.
Background: The search for effective painkillers has led to intensive research, with a particular focus on the transient receptor potential vanilloid-1 (TRPV1) channel as a possible target.
Methods: One promising candidate is ononin, which is investigated for its binding with TRPV1 through a 200-ns molecular dynamic simulation and analysed via root-meansquare deviation (RMSD), root-mean-square fluctuation (RMSF), hydrogen-bond interactions, radius of gyration (RadGyr), and MM-PBSA energy calculations. The results were further validated experimentally via calcium imaging studies.
Elucidating on the Quaternary Structure of Viper Venom Phospholipase A Enzymes in Aqueous Solution.
Biochimie
January 2025
LAQV, REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre s/n, 4169-007 Porto, Portugal. Electronic address:
This study focuses on the quaternary structure of the viper-secreted phospholipase A (PLA), a central toxin in viper envenomation. PLA enzymes catalyse the hydrolysis of the sn-2 ester bond of membrane phospholipids. Small-molecule inhibitors that act as snakebite antidotes, such as varespladib, are currently in clinical trials.
View Article and Find Full Text PDFExploring the therapeutic potential of natural compounds against hepatocellular carcinoma (HCC): a computational approach.
EXCLI J
November 2024
Department of Herbal Pharmacology, College of Korean Medicine, Gachon University, 1342 Seongnamdae-ro, Sujeong-gu, Seongnam-si, 13120, Korea.
Hepatocellular carcinoma (HCC) is the fifth leading cause of cancer related deaths globally. Despite advancements in treatment, drug resistance and adverse side effects have spurred the search for novel therapeutic strategies. This study aimed to investigate how the can inhibit key targets involved in HCC progression.
View Article and Find Full Text PDFProbing the Effects of Multisite Mutations in the Lipoic Acid Region of the BCOADC-E2 Protein.
Int J Mol Sci
December 2024
College of Environmental Science and Engineering, Yangzhou University, Yangzhou 225127, China.
Primary biliary cholangitis (PBC) is a chronic disease, the prevalence of which has been increasing in recent years. And the prevalence of patients who test negative with existing diagnostic techniques remains high. It was found that the antigenic BCOADC-E2 protein could detect patients with a negative original test.
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