10 results on '"Moussa, Z."'
Search Results
2. In Silico Screening and Molecular Dynamics Simulation Studies in the Identification of Natural Compound Inhibitors Targeting the Human Norovirus RdRp Protein to Fight Gastroenteritis.
- Author
-
Obaid RJ, Shafie A, Malik MS, Al-Rooqi MM, Moussa Z, Abdulaziz O, Aljuaid A, Allahyani M, Almehmadi M, Anjum F, and Ahmed SA
- Subjects
- Humans, Molecular Dynamics Simulation, Protein Binding, RNA-Dependent RNA Polymerase metabolism, Antiviral Agents pharmacology, Molecular Docking Simulation, Norovirus, Gastroenteritis
- Abstract
Norovirus (HNoV) is a leading cause of gastroenteritis globally, and there are currently no treatment options or vaccines available to combat it. RNA-dependent RNA polymerase (RdRp), one of the viral proteins that direct viral replication, is a feasible target for therapeutic development. Despite the discovery of a small number of HNoV RdRp inhibitors, the majority of them have been found to possess a little effect on viral replication, owing to low cell penetrability and drug-likeness. Therefore, antiviral agents that target RdRp are in high demand. For this purpose, we used in silico screening of a library of 473 natural compounds targeting the RdRp active site. The top two compounds, ZINC66112069 and ZINC69481850, were chosen based on their binding energy (BE), physicochemical and drug-likeness properties, and molecular interactions. ZINC66112069 and ZINC69481850 interacted with key residues of RdRp with BEs of -9.7, and -9.4 kcal/mol, respectively, while the positive control had a BE of -9.0 kcal/mol with RdRp. In addition, hits interacted with key residues of RdRp and shared several residues with the PPNDS, the positive control. Furthermore, the docked complexes showed good stability during the molecular dynamic simulation of 100 ns. ZINC66112069 and ZINC69481850 could be proven as potential inhibitors of the HNoV RdRp in future antiviral medication development investigations.
- Published
- 2023
- Full Text
- View/download PDF
3. Novel Indole-Tethered Chromene Derivatives: Synthesis, Cytotoxic Properties, and Key Computational Insights.
- Author
-
Malik MS, Ather H, Asif Ansari SM, Siddiqua A, Jamal QMS, Alharbi AH, Al-Rooqi MM, Jassas RS, Hussein EM, Moussa Z, Obaid RJ, and Ahmed SA
- Abstract
Indole-tethered chromene derivatives were synthesised in a one-pot multicomponent reaction using N -alkyl-1 H -indole-3-carbaldehydes, 5,5-dimethylcyclohexane-1,3-dione, and malononitrile, catalysed by DBU at 60-65 °C in a short reaction time. The benefits of the methodology include non-toxicity, an uncomplicated set-up procedure, a faster reaction time, and high yields. Moreover, the anticancer properties of the synthesised compounds were tested against selected cancer cell lines. The derivatives 4c and 4d displayed very good cytotoxic activity, with IC
50 values ranging from 7.9 to 9.1 µM. Molecular docking revealed the potent derivatives have good binding affinity towards tubulin protein, better than the control, and the molecular dynamic simulations further demonstrated the stability of ligand-receptor interactions. Moreover, the derivatives followed all the drug-likeness filters.- Published
- 2023
- Full Text
- View/download PDF
4. First X-ray Crystal Structure Characterization, Computational Studies, and Improved Synthetic Route to the Bioactive 5-Arylimino-1,3,4-thiadiazole Derivatives.
- Author
-
Moussa Z, Paz AP, Judeh ZMA, Alzamly A, Saadeh HA, Asghar BH, Alsaedi S, Masoud B, Almeqbaali S, Estwani S, Aljaberi A, Al-Rooqi MM, and Ahmed SA
- Subjects
- X-Rays, Chlorides, Molecular Structure, Thiadiazoles chemistry, Heterocyclic Compounds chemistry
- Abstract
N -arylcyanothioformamides are useful coupling components for building key chemical intermediates and biologically active molecules in an expedited and efficient manner. Similarly, substituted ( Z )-2-oxo- N -phenylpropanehydrazonoyl chlorides have been utilized in numerous one-step heteroannulation reactions to assemble the structural core of several different types of heterocyclic compounds. Herein, we demonstrate the effectiveness of the reaction of N -arylcyanothioformamides with various substituted ( Z )-2-oxo- N -phenylpropanehydrazonoyl chlorides to produce, stereoselectively and regioselectively, a range of 5-arylimino-1,3,4-thiadiazole derivatives decorated with a multitude of functional groups on both aromatic rings. The synthetic methodology features mild room-temperature conditions, large substrate scope, wide array of functional groups on both reactants, and good to high reaction yields. The products were isolated by gravity filtration in all cases and structures were confirmed by multinuclear NMR spectroscopy and high accuracy mass spectral analysis. Proof of molecular structure of the isolated 5-arylimino-1,3,4-thiadiazole regioisomer was obtained for the first time by single-crystal X-ray diffraction analysis. Crystal-structure determination was carried out on ( Z )-1-(5-((3-fluorophenyl)imino)-4-(4-iodophenyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl)ethan-1-one and ( Z )-1-(4-phenyl-5-( p -tolylimino)-4,5-dihydro-1,3,4-thiadiazol-2-yl)ethan-1-one. Similarly, the tautomeric structures of the N -arylcyanothioformamides and ( Z )-geometries of the 2-oxo- N -phenylpropanehydrazonoyl chloride coupling partners were proven by X-ray diffraction studies. As representative examples, crystal-structure determination was carried out on (4-ethoxyphenyl)carbamothioyl cyanide and (Z)-N -(2,3-difluorophenyl)-2-oxopropanehydrazonoyl chloride. Density functional theory calculations at the B3LYP-D4/def2-TZVP level were carried out to rationalize the observed experimental findings., Competing Interests: The authors declare no conflict of interest.
- Published
- 2023
- Full Text
- View/download PDF
5. A Concise Synthesis of Pyrrole-Based Drug Candidates from α-Hydroxyketones, 3-Oxobutanenitrile, and Anilines.
- Author
-
Xia M, Santoso M, Moussa Z, and Judeh ZMA
- Subjects
- Pyrroles pharmacology, Aniline Compounds
- Abstract
A simple and concise three-component synthesis of a key pyrrole framework was developed from the reaction between α-hydroxyketones, oxoacetonitriles, and anilines. The synthesis was used to obtain several pyrrole-based drug candidates, including COX-2 selective NSAID, antituberculosis lead candidates BM212, BM521, and BM533, as well as several analogues. This route has potential to obtain diverse libraries of these pyrrole candidates in a concise manner to develop optimum lead compounds.
- Published
- 2023
- Full Text
- View/download PDF
6. Extraction of the Anticancer and Antimicrobial Agent, Prodigiosin, from Vibrio gazogenes PB1 and Its Identification by 1D and 2D NMR.
- Author
-
Vijay D, Alshamsi NS, Moussa Z, and Akhtar MK
- Subjects
- Anti-Bacterial Agents metabolism, Magnetic Resonance Spectroscopy, Solvents, Prodigiosin metabolism, Prodigiosin pharmacology, Vibrio
- Abstract
Prodigiosin is a secondary metabolite produced in several species of bacteria. It exhibits antimicrobial and anticancer properties. Methods for the extraction and identification of prodigiosin and their related derivatives from bacterial cultures typically depend on solvent-based extractions followed by NMR spectroscopy. The estuarine bacterium, V. gazogenes PB1, was previously shown to produce prodigiosin. This conclusion, however, was based on analytical data obtained from ultraviolet-visible absorption spectrophotometry and infrared spectroscopy. Complete dependence on these techniques would be considered inadequate for the accurate identification of the various members of the prodiginine family of compounds, which possess very similar chemical structures and near-identical optical properties. In this study, we extracted prodigiosin from a culture of Vibrio gazogenes PB1 cultivated in minimal media, and for the first time, confirmed the synthesis of prodigiosin Vibrio gazogenes PB1 using NMR techniques. The chemical structure was validated by
1 H and13 C NMR spectroscopy, and further corroborated by 2D NMR, which included1 H-1 H-gDQFCOSY,1 H-13 C-gHSQC, and1 H-13 C-gHMBC, as well as1 H-1 H-homonuclear decoupling experiments. Based on this data, previous NMR spectral assignments of prodigiosin are reaffirmed and in some cases, corrected. The findings will be particularly relevant for experimental work relating to the use of V. gazogenes PB1 as a host for the synthesis of prodigiosin.- Published
- 2022
- Full Text
- View/download PDF
7. Genetic Diversity and Population Structure of Local Chicken Ecotypes in Burkina Faso Using Microsatellite Markers.
- Author
-
Yacouba Z, Isidore H, Michel K, Isidore GB, Boureima T, Vinsoun M, Maurice K, Ousseni B, Moussa Z, Valerie BMC, Romdhane R, and Joseph NA
- Subjects
- Animals, Burkina Faso, Genetic Variation genetics, Microsatellite Repeats genetics, Phylogeny, Chickens genetics, Ecotype
- Abstract
The objective of this study was to investigate the genetic diversity and population structure of local chicken ecotypes from Burkina Faso using microsatellite markers. A total of 71 individuals representing local chicken populations from the Centre-East (18), Centre-North (17), Sahel (18) and South-West (18) were used to estimate genetic diversity indices, population structure and phylogenetic relationships using 20 selected polymorphic microsatellite markers. The number of alleles, mean number of alleles, mean of observed and expected heterozygosity and polymorphic information content were 127, 6.35, 0.391, 0.521, 0.539 and 0.541, respectively. The estimated overall fixation index between loci (F), among populations (F
IS ) and inbreeding coefficient within chicken ecotypes were 0.239, 0.267 and 0.243, respectively. Analysis of the molecular variance revealed that 77% of the total genetic diversity was attributed to within-population variation and the remaining 1% and 22% were attributed to among-regions differentiation (FST ) and among-individual differentiation (FIT ), respectively. The highest pairwise genetic distance (0.026) was found between the local Konde ecotype and those from the Centre-North region while the lowest distance was observed between local chickens from the Sahel and the Centre-North regions (0.003). Neighbour-joining phylogenetic tree and principal component discriminant analyses confirmed the observed genetic distances between populations. The results show that local chickens in Burkina Faso have a rich genetic diversity with little differentiation between the studied populations. This study provides important information on measures of genetic diversity that could help in the design and implementation of future genetic improvement and conservation programs for local chickens in Burkina Faso.- Published
- 2022
- Full Text
- View/download PDF
8. Selective One-Pot Multicomponent Synthesis of N -Substituted 2,3,5-Functionalized 3-Cyanopyrroles via the Reaction between α-Hydroxyketones, Oxoacetonitriles, and Primary Amines.
- Author
-
Xia M, Moussa Z, and Judeh ZMA
- Subjects
- Catalysis, Crystallography, X-Ray, Ketones, Amines chemistry, Pyrroles chemistry
- Abstract
A one-step, three-component reaction between α-hydroxyketones, oxoacetonitriles, and primary amines gives N -substituted 2,3,5-functionalized 3-cyanopyrroles with complete selectivity in up to 90% isolated yields. The reaction worked on a wide substrate scope under mild reaction conditions (AcOH as a catalyst, EtOH, 70 °C, 3 h). The reaction proceeded with very high atom efficiency as water is the only molecule lost during the reaction. The practicality of the reaction was demonstrated on a large gram scale. The structures of the 3-cyanopyrroles were confirmed by single-crystal X-ray diffraction and NMR; this work provides a general and practical entry to pyrrole scaffolds suitably decorated for the synthesis of various bioactive pyrroles in a concise manner.
- Published
- 2022
- Full Text
- View/download PDF
9. Encapsulation of Cinnamic Acid by Cucurbit[7]uril for Enhancing Photoisomerization.
- Author
-
Saleh N, Bufaroosha MS, Moussa Z, Bojesomo R, Al-Amodi H, and Al-Ahdal A
- Subjects
- Hydrogen-Ion Concentration, Models, Molecular, Molecular Structure, Bridged-Ring Compounds chemistry, Cinnamates chemistry, Imidazoles chemistry, Photochemical Processes
- Abstract
Cis - or Z -configuration is required for the plant growth-promoting activity of cinnamic acid (CA), whereas the E -form is inactive. Herein, we describe the encapsulation of E -CA by cucurbit[7]uril (CB7) and show that photoisomerization reactions can be more efficiently controlled in aqueous solutions by utilizing this supramolecular approach. Measurements of UV-visible absorption and proton NMR spectra at different pH values confirm that E -CA and its methyl ester, methyl- E -cinnamate (MC), form stronger 1:1 host-guest complexes with CB7 compared to cucurbit[8]uril (CB8) or three cyclodextrins (α-, β-, and γ-CD). Irradiation of (300 nm) UV light to an aqueous solution of the CB7-bound E isomers induces E to Z photoisomerization and the dissociation of the complex. When the same solution is irradiated by (254 nm) UV light, Z to E conformational changes of the unbound Z isomers are observed and are accompanied by restoring the host-guest complex formation.
- Published
- 2020
- Full Text
- View/download PDF
10. Synthesis, Biological Assessment, and Structure Activity Relationship Studies of New Flavanones Embodying Chromene Moieties.
- Author
-
Assirey E, Alsaggaf A, Naqvi A, Moussa Z, Okasha RM, Afifi TH, and Abd-El-Aziz AS
- Subjects
- Cell Proliferation, Drug Design, Drug Screening Assays, Antitumor, Humans, Molecular Docking Simulation, Molecular Structure, Structure-Activity Relationship, Tumor Cells, Cultured, Antineoplastic Agents chemistry, Antineoplastic Agents pharmacology, Benzopyrans chemistry, Flavanones chemistry, Flavanones pharmacology, Neoplasms drug therapy
- Abstract
Novel flavanones that incorporate chromene motifs are synthesized via a one-step multicomponent reaction. The structures of the new chromenes are elucidated by using IR,
1 H-NMR,13 C-NMR,1 H-1 H COSY, HSQC, HMBC, and elemental analysis. The new compounds are screened for their in vitro antimicrobial and cytotoxic activities. The antimicrobial properties are investigated and established against seven human pathogens, employing the agar well diffusion method and the minimum inhibitory concentrations. A majority of the assessed derivatives are found to exhibit significant antimicrobial activities against most bacterial strains, in comparison to standard reference drugs. Moreover, their cytotoxicity is appraised against four different human carcinoma cell lines: human colon carcinoma (HCT-116), human hepatocellular carcinoma (HepG-2), human breast adenocarcinoma (MCF-7), and adenocarcinoma human alveolar basal epithelial cell (A-549). All the desired compounds are subjected to in-silico studies, forecasting their drug likeness, bioactivity, and the absorption, distribution, metabolism, and excretion (ADME) properties prior to their synthetic assembly. The in-silico molecular docking evaluation of all the targeted derivatives is undertaken on gyrase B and the cyclin-dependent kinase. The in-silico predicted outcomes were endorsed by the in vitro studies., Competing Interests: The authors declare no conflict of interest.- Published
- 2020
- Full Text
- View/download PDF
Catalog
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.