A5028997078- Synthesis and biological activity
- Computational Drug Discovery Methods
- Cancer therapeutics and mechanisms
- Quinazolinone synthesis and applications
- Click Chemistry and Applications
- Lung Cancer Treatments and Mutations
- Angiogenesis and VEGF in Cancer
- Bioactive Compounds and Antitumor Agents
- Advanced Breast Cancer Therapies
- Cancer Mechanisms and Therapy
- Synthesis of Tetrazole Derivatives
- Synthesis and Biological Evaluation
- SARS-CoV-2 and COVID-19 Research
- Synthesis and Characterization of Heterocyclic Compounds
- Cancer-related Molecular Pathways
- Cancer Treatment and Pharmacology
- PI3K/AKT/mTOR signaling in cancer
- Crystallization and Solubility Studies
- Diverse Scientific Research Studies
- Epilepsy research and treatment
- thermodynamics and calorimetric analyses
- Enzyme function and inhibition
- Pharmacological Effects and Toxicity Studies
- X-ray Diffraction in Crystallography
- Phenothiazines and Benzothiazines Synthesis and Activities
Princess Nourah bint Abdulrahman University
2019-2025
University of Strathclyde
2019-2024
A thiazolidine-2,4-dione nucleus was molecularly hybridised with the effective antitumor moieties; 2-oxo-1,2-dihydroquinoline and 2-oxoindoline to obtain new hybrids potential activity against VEGFR-2. The cytotoxic effects of synthesised derivatives Caco-2, HepG-2, MDA-MB-231 cell lines were investigated. Compound 12a found be most potent candidate investigated IC50 values 2, 10, 40 µM, respectively. Furthermore, tested in vitro for their VEGFR-2 inhibitory showing strong inhibition....
In response to the urgent need control Coronavirus disease 19 (COVID-19), this study aims explore potential anti-SARS-CoV-2 agents from natural sources. Moreover, cytokine immunological responses viral infection could lead acute respiratory distress which is considered a critical and life-threatening complication associated with infection. Therefore, anti-viral anti-inflammatory can be key management of patients COVID-19. Four bioactive compounds, namely ferulic acid 1, rutin 2, gallic 3,...
In continuation of our antecedent work against COVID-19, three natural compounds, namely, Luteoside C (130), Kahalalide E (184), and Streptovaricin B (278) were determined as the most promising SARS-CoV-2 main protease (Mpro) inhibitors among 310 naturally originated antiviral compounds. This was performed via a multi-step in silico method. At first, molecular structure similarity study done with PRD_002214, co-crystallized ligand Mpro (PDB ID: 6LU7), favored thirty Subsequently, fingerprint...
Corresponding to the reported features of anti-VEGFR-2-approved compounds, a new 1H-indole derivative (compound 7) was designed. The inhibitory potential designed compound revealed via molecular docking study that showed appropriate binding. Then, MD simulation (six studies) over period 100 ns performed confirm precise binding and optimum energy. Additionally, MM-GBSA reaffirmed perfect binding, exhibiting total energy −40.38 Kcal/Mol. experiments named essential amino acids in...
This work is one of our efforts to discover potent anticancer agents. We modified the most promising derivative previous concerned with development VEGFR-2 inhibitor candidates. Thirteen new compounds based on benzoxazole moiety were synthesized and evaluated against three human cancer cell lines, namely, breast (MCF-7), colorectal carcinoma (HCT116), hepatocellular (HepG2). The also kinase activity. biological testing fallouts showed that compound
Among a group of 310 natural antiviral metabolites, our team identified three compounds as the most potent inhibitors against SARS-CoV-2 main protease (PDB ID: 5R84), Mpro. The are sattazolin and caprolactin A B. validated multistage in silico study was conducted using several techniques. First, molecular structures selected metabolites were compared with that GWS, co-crystallized ligand Mpro, structural similarity study. aim this to determine thirty similar (10%) may bind Mpro GWS. Then,...
A library of modified VEGFR-2 inhibitors was designed as inhibitors. Virtual screening conducted for the hypothetical using in silico docking, ADMET, and toxicity studies. Four compounds exhibited high affinity against an acceptable range drug-likeness. These were synthesised subjected to vitro cytotoxicity assay two cancer cell lines besides inhibitory determination. Compound D-1 showed cytotoxic activity HCT-116 cells almost double that sorafenib. Compounds A-1, C-6, good IC50 values...
In continuation of our previous effort, different in silico selection methods were applied to 310 naturally isolated metabolites that exhibited antiviral potentialities before. The aimed pick the most relevant inhibitor SARS-CoV-2 nsp10. At first, a structural similarity study against co-crystallized ligand, S-Adenosyl Methionine (SAM), nonstructural protein (nsp10) (PDB ID: 6W4H) was carried out. analysis culled 30 candidates. Secondly, fingerprint SAM preferred compounds 44, 48, 85, 102,...
Papain-like protease is an essential enzyme in the proteolytic processing required for replication of SARS-CoV-2. Accordingly, such important target development anti-SARS-CoV-2 agents which may reduce mortality associated with outbreaks A set 69 semi-synthesized molecules that exhibited structural features SARS-CoV-2 papain-like inhibitors (PLPI) were docked against coronavirus (PLpro) (PDB ID: (4OW0). Docking studies showed derivatives 34 and 58 better than co-crystallized ligand while 17,...
In this study, a set of novel benzoxazole derivatives were designed, synthesised, and biologically evaluated as potential VEGFR-2 inhibitors. Five compounds (12d, 12f, 12i, 12l, 13a) displayed high growth inhibitory activities against HepG2 MCF-7 cell lines further investigated for their activities. The most potent anti-proliferative member 12 l (IC50 = 10.50 μM 15.21 MCF-7, respectively) had the promising activity 97.38 nM). A biological evaluation revealed that compound 12l could arrest...
Based on the pharmacophoric features of EGFR inhibitors, a new semisynthetic theobromine-derived compound was designed to interact with catalytic pocket EGFR. Molecular docking against wild (EGFRWT; PDB: 4HJO) and mutant (EGFRT790M; 3W2O) types EGFR-TK indicated that theobromine derivative had potential bind as an antiangiogenic inhibitor. The MD MM-GBSA experiments identified exact binding optimum energy dynamics. Additionally, DFT calculations studied electrostatic potential, stability,...
A new lead compound has been designed as an antiangiogenic EGFR inhibitor that the pharmacophoric characteristics to bind with catalytic pocket of protein. The is a (para-chloro)acetamide derivative alkaloid, theobromine, (T-1-PCPA). At first, we started deep density functional theory (DFT) calculations for T-1-PCPA confirm and optimize its 3D structure. Additionally, DFT studies identified electrostatic potential, global reactive indices total states expecting high level reactivity...
This study aimed to investigate the potential of patuletin, a rare natural flavonoid, as virulence and LasR inhibitor against Pseudomonas aeruginosa . Various computational studies were utilized explore binding Patuletin at molecular level. Molecular docking revealed that strongly interacted with active pocket LasR, high affinity value −20.96 kcal/mol. Further dynamics simulations, mechanics generalized Born surface area (MM/GBSA), protein-ligand interaction profile (PLIP), essential...
Two rare 2-phenoxychromone derivatives, 6-demethoxy-4`-O-capillarsine (
A new dicoumarin, jusan coumarin, (
A new semisynthetic derivative of the natural alkaloid, theobromine, has been designed as a lead antiangiogenic compound targeting EGFR protein. The is an ( m -tolyl)acetamide theobromine derivative, T-1-MTA ). Molecular Docking studies have shown great potential for to bind EGFR. MD (100 ns) verified proposed binding. By MM-GBSA analysis, exact binding with optimal energy was also identified. Then, DFT calculations were performed identify stability, reactivity, electrostatic potential, and...
The inhibitory-kappaB kinases (IKKs) IKKα and IKKβ play central roles in regulating the non-canonical canonical NF-κB signalling pathways. Whilst proteins that transduce signals of each pathway have been extensively characterised, clear dissection functional IKKα-mediated versus IKKβ-driven remains to be fully elucidated. Progress has relied upon complementary molecular pharmacological tools; however, lack highly potent selective inhibitors limited advances. Herein, we report development an...
Introduction: In our quest to identify potent inhibitors against SARS-CoV-2, an extensive investigation was conducted for the binding and inhibitory efficacy of Rutin nine SARS-CoV-2 proteins. Method: The first step analysis involved a comprehensive examination structural similarity among co-crystallized ligands associated with those A substantial observed between Remdesivir, ligand RNA-dependent RNA polymerase (RdRp). This validated through flexible alignment study. Molecular docking...
The current work focuses on the creation of novel derivatives quinazolinone ring system, with various substituted thiophene, thienopyrimidine, and thienopyridine scaffolds 3a,b–11.
MurA is a pivotal target in antimicrobial therapy owing to its fundamental function bacterial cell wall production; inhibiting this enzyme not only disrupts integrity, leading lysis, but also presents promising strategy combat the growing threat of antibiotic resistance by providing an effective approach both G+ve and G-ve microorganisms. Novel pyrazolo[1,5-a]pyrimidine derivatives are produced measured for their antibacterial effectiveness. Based on acquired findings, majority examined...