A5092626086- Computational Drug Discovery Methods
- Synthesis and biological activity
- HIV/AIDS drug development and treatment
- Microbial Natural Products and Biosynthesis
- Helicobacter pylori-related gastroenterology studies
- Bioactive Compounds and Antitumor Agents
- Signaling Pathways in Disease
- Malaria Research and Control
- Synthesis and Characterization of Heterocyclic Compounds
- Gastric Cancer Management and Outcomes
- Biochemical and Structural Characterization
- Genomics, phytochemicals, and oxidative stress
- Advanced biosensing and bioanalysis techniques
- Marine Sponges and Natural Products
- Enzyme Production and Characterization
- Cell death mechanisms and regulation
- Cancer, Lipids, and Metabolism
- Microtubule and mitosis dynamics
- Cancer-related Molecular Pathways
- Cancer therapeutics and mechanisms
- Photosynthetic Processes and Mechanisms
- Free Radicals and Antioxidants
- Click Chemistry and Applications
- Peptidase Inhibition and Analysis
- 14-3-3 protein interactions
University of Gezira
2023-2025
Triple-negative breast cancer (TNBC) is an aggressive malignancy that requires effective targeted drug therapy. In this study, we employed in silico methods to evaluate the efficacy of seven approved drugs against human ck2 alpha kinase, a significant modulator TNBC metastasis and invasiveness. Molecular docking revealed co-crystallized reference inhibitor 108600 achieved score (-7.390 kcal/mol). Notably, among tested, sunitinib, bazedoxifene, etravirine exhibited superior scores compared...
The interaction between the tumor suppressor protein p53 and its negative regulator, MDM2 oncogenic protein, has gained significant attention in cancer drug discovery. In this study, 120 lignans reported from Ferula sinkiangensis Justicia procumbens were assessed for docking simulations on active pocket of crystal structure bound to Nutlin-3a. analysis identified nine compounds with higher scores than co-crystallized reference. Subsequent AMDET profiling revealed satisfactory pharmacokinetic...
Pin1 is a pivotal player in interactions with diverse array of phosphorylated proteins closely linked to critical processes such as carcinogenesis and tumor suppression. Its axial role cancer initiation progression, coupled its overexpression activation various cancers render it potential candidate for the development targeted therapeutics. While several known inhibitors possess favorable enzymatic profiles, their cellular efficacy often falls short. Consequently, pursuit novel has gained...
Oxidative stress plays a significant role in the development of cancer. Inhibiting protein-protein interaction (PPI) between Keap1 and Nrf2 offers promising strategy to activate antioxidant pathway, which is normally suppressed by binding Nrf2. This study aimed identify natural compounds capable targeting kelch domain KEAP1 using structure-based drug design methods. A pharmacophore model was constructed based on KEAP1-inhibitor complex, leading selection 6178 that matched model....
Background/Objectives: Helicobacter pylori infects approximately half of the global population, causing chronic gastritis, peptic ulcers, and gastric cancer, a leading cause cancer mortality. While current therapies face challenges from rising antibiotic resistance, particularly to clarithromycin, alongside treatment complexity costs, World Health Organization has prioritized development new antibiotics combat this high-risk pathogen. In study, we employed computer-aided drug design (CADD)...
Cyclin-dependent kinase 5 (CDK5) plays a crucial role in various biological processes, including immune response, insulin secretion regulation, apoptosis, DNA (deoxyribonucleic acid) damage epithelial-mesenchymal transition (EMT), cell migration and invasion, angiogenesis, myogenesis. Overactivation of CDK5 is associated with the initiation progression cancer. Inhibiting has shown potential suppressing cancer development. Despite advancements CDK5-targeted inhibitor research, range compounds...
Apoptosis is a critical process that regulates cell survival and death plays an essential role in cancer development. The Bcl-2 protein family, including myeloid leukemia 1 (Mcl-1), key regulator of the intrinsic apoptosis pathway, its overexpression many human cancers has prompted efforts to develop Mcl-1 inhibitors as potential anticancer agents. In this study, we aimed design new using various computational techniques. First, used receptor-ligand complex build e-pharmacophore hypothesis...
Malaria is a lethal disease that claims thousands of lives worldwide annually. The objective this study was to identify new natural compounds can target two P. falciparum enzymes; Dihydroorotate dehydrogenase (PfDHODH) and phosphoethanolamine methyltransferase (PfPMT). To accomplish this, e-pharmacophore modelling molecular docking were employed against PfDHODH. Following 1201 with scores ≤ -7 kcal/mol docked into the active site second enzyme PMT. top nine subjected further investigation...
Background/ Objectives: Helicobacter pylori infects approximately half of the global popu-lation, causing chronic gastritis, peptic ulcers, and gastric cancer, a leading cause can-cer mortality. While current therapies face challenges from rising antibiotic resistance, particularly to clarithromycin, alongside treatment complexity costs, World Health Organization has prioritized development new antibiotics combat this high-risk pathogen. In study, we employed computer-aided drug design...