133 results on '"Ibrahim, Mahmoud A.A."'
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2. Elucidating the potential of bimetallic mixed metal oxide (FeO/NiO) in fusion with pristine and N- and S-doped graphene oxide for biomedical applications
3. The cytotoxic activities of the major diterpene extracted from Salvia multicaulis (Bardakosh) are mediated by the regulation of heat-shock response and fatty acid metabolism pathways in human leukemia cells
4. Adsorption behavior of temozolomide, carmustine, procarbazine, and lomustine anticancer drugs on zinc oxide nanocage: A DFT study
5. Machine learning using fingerprints and dye design in the search of lower hole reorganization energy
6. Exploring marine natural products for identifying putative candidates as EBNA1 inhibitors: An insight from molecular docking, molecular dynamics, and DFT computations
7. Beryllium oxide (Be12O12) as a nanocarrier for cisplatin anticancer drug and some of its analogs: A DFT investigation
8. Synthesis and X-ray characterization of two new 1,4-benzoxazine derivatives: Structural analysis and DFT calculations
9. Planar π‒π stacking interactions stabilized 3D structure of a dimeric Zn(II) complex: Crystal structure, DFT calculations, and anti-Alzheimer and anti-Parkinson potentials
10. Sensitivity of pure and Ni-decorated boron nitride B12N12 nanocages toward CH4, H2S, and N2 biogases: A DFT study
11. Computational and experimental characterisation of a new (R)-camphor-Thiazolidinone derivative: A combined approach for structure optimisation and activity prediction
12. Synthesis, single crystal XRD, in-vitro, and in-silico studies of polysubstituted tetrahydropyridine as α-amylase inhibitor
13. Synthesis and characterization of new palladium (II) and silver (I) thiosemicarbazone derived by acenaphthenequinone complexes and their antimicrobial activity
14. Supramolecular assembly involving weak hydrogen bonds, anti-parallel π···π stacking and O···C tetrel bonding interactions and LOX studies in a 1H-pyrazol-1-yl)thiazole-4-carboxylate derivative: An experimental and theoretical study
15. Multi-cavity molecular descriptor interconnections: Enhanced protocol for prediction of serum albumin drug binding
16. Cytotoxic and antimicrobial mycophenolic acid derivatives from an endophytic fungus Penicillium sp. MNP–HS–2 associated with Macrozamia communis
17. A DFT study for improving the photovoltaic performance of organic solar cells by designing symmetric non-fullerene acceptors by quantum chemical modification on pre-existed LC81 molecule
18. Exploration of charge transfer analysis and photovoltaics properties of A-D-A type non-fullerene phenazine based molecules to enhance the organic solar cell properties
19. The mystery of titan hunter: Rationalized striking of the MAPK pathway via Newly synthesized 6‐Indolylpyridone‐3‐Carbonitrile derivatives
20. End-cap modeling on the thienyl-substituted benzodithiophene trimer-based donor molecule for achieving higher photovoltaic performance
21. Theoretical designing of symmetrical non-fullerene acceptor molecules by end-capped modification for promising photovoltaic properties of organic solar cells
22. Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study
23. On the efficiency of barbituric acid and its thio derivatives as aluminium corrosion inhibitors: A computational study
24. Investigation of aluminum nitride nanocarrier for drug delivery process of Favipiravir: A DFT study
25. End-group modification of terminal acceptors on benzothiadiazole-based BT2F-IC4F molecule to establish efficient organic solar cells
26. Design, synthesis, crystal structures, computational studies, in vitro and in silico monoamine oxidase-A&B inhibitory activity of two novel S-benzyl dithiocarbamates
27. Unexplored σ-hole and π-hole interactions in (X2CY)2 complexes (X = F, Cl; Y = O, S)
28. Flavonoids of Zinnia elegans: Chemical profile and in vitro antioxidant and in silico anti-COVID-19 activities
29. Plant cell cultures: An enzymatic tool for polyphenolic and flavonoid transformations
30. 1-Hydroxynaphthalene-4-trifluoromethylphenyl chalcone and 3‑hydroxy-4-trifluoromethylphenyl flavone: A combined experimental, structural, in vitro AChE, BChE and in silico studies
31. R•-hole interactions of group IV-VII radical-containing molecules: A comparative study
32. Dual enzymatic inhibitory mechanism of WM382 on plasmepsin IX and X: Atomistic perspectives from dynamic analysis
33. Selective SIRT2 inhibitors as promising anticancer therapeutics: An update from 2016 to 2020
34. Chemical constituents from coconut waste and their in silico evaluation as potential antiviral agents against SARS-CoV-2
35. Rutin and flavone analogs as prospective SARS-CoV-2 main protease inhibitors: In silico drug discovery study
36. Unexpected favourable noncovalent interaction between chlorine oxyanions (ClOx−; x = 1–4) and benzene: Benchmarking DFT and SAPT methods with respect to CCSD(T)
37. Synthesis of potentially new schiff bases of N-substituted-2-quinolonylacetohydrazides as anti-COVID-19 agents
38. Elucidating the adsorption and detection of amphetamine drug by pure and doped Al12N12, and Al12P12nano-cages, a DFT study
39. In silico drug discovery of major metabolites from spices as SARS-CoV-2 main protease inhibitors
40. σ-Hole Site-Based Interactions within Hypervalent Pnicogen, Halogen, and Aerogen-Bearing Molecules with Lewis Bases: A Comparative Study
41. Naturally Occurring Xanthones; Biological Activities, Chemical Profiles and In Silico Drug Discovery
42. Identification of novel Plasmodium falciparum PI4KB inhibitors as potential anti-malarial drugs: Homology modeling, molecular docking and molecular dynamics simulations
43. Design, synthesis and biological evaluation of fused naphthofuro[3,2-c] quinoline-6,7,12-triones and pyrano[3,2-c]quinoline-6,7,8,13-tetraones derivatives as ERK inhibitors with efficacy in BRAF-mutant melanoma
44. Prospective new amidinothiazoles as leukotriene B4 inhibitors
45. Curcumin mediates macrophage polarization to inhibit the formation of abdominal aortic aneurysms by inhibiting the expression of histone acetyltransferase EP300
46. Cytotoxic and antimicrobial mycophenolic acid derivatives from an endophytic fungus Penicillium sp. MNP–HS–2 associated with Macrozamia communis
47. Synthesis of novel 1,2-bis-quinolinyl-1,4-naphthoquinones: ERK2 inhibition, cytotoxicity and molecular docking studies
48. Synthesis, antiproliferative, anti-tubulin activity, and docking study of new 1,2,4-triazoles as potential combretastatin analogues
49. End-group engineering of non-fused benzothiadiazol derivatives with thiophene rings based small donor molecules for tuning the photovoltaic properties via DFT approach
50. Designing of symmetrical A-D-A type non-fullerene acceptors by side-chain engineering of an indacenodithienothiophene (IDTT) core based molecule: A computational approach
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