312 results on '"Benjamin, Innocent"'
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2. Toxicity, Pharmacokinetic Profile, and Compound-Protein Interaction Study of Polygonum minus Huds Extract
3. Surface modification of graphene and fullerene with Sulfur (S), Selenium (Se), and Oxygen (O): DFT Simulation for enhanced zidovudine delivery in HIV treatment
4. Retraction Note: Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study
5. Exploring the Potential of Compounds Isolated from Laranthus micranthus for the Treatment of Benign Prostatic Hyperplasia: Comprehensive Studies on Spectroscopic, Reactivity, and Biological Activity
6. Inflammatory Studies of Dehydroandrographolide: Isolation, Spectroscopy, Biological Activity, and Theoretical Modeling
7. Elucidating the structural basis for the enhanced antifungal activity of amide derivative against Candida albicans: a comprehensive computational investigation
8. Natural Andrographolide Isolated from Andrographis paniculata as Potent Epileptic Agent: Spectroscopy, Molecular Structure, and Molecular Docking Investigation
9. Detection of cyanogen (NCCN) on Ga-, In-, and Tl-doped aluminium nitride (AlN) nanotube: insights from quantum chemical calculations
10. Structural modification of graphene material by silicon mono-doping and codoping with heteroatoms as sensors for methyl tert-butyl ether (MTBE) as a fuel additive: Insights from DFT
11. Investigating the impact of solvation on p-Phenylenediamine - 2-Amino pyrimidine - Formaldehyde Terpolymer (P2APF) ligand's reactivity and drug suitability for malaria treatment: Insights from experimental and quantum calculations
12. Surface tailoring of Graphene via silicon co-doping with Group 15 Elements for the Detection of Ochratoxin (OTX): An Insilco Investigation
13. Modeling the Interactionof F-gases on Ruthenium-Doped Boron Nitridenanotube
14. Isolation, characterization, antimicrobial properties, and theoretical investigations of a new isoflavanol from nigerian red propolis for therapeutic applications
15. Investigating the antimicrobial and anti-inflammatory activities of novel thiophene derivatives by in-vitro studies, molecular docking, spectral analysis, and quantum chemical calculations
16. Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate: A computational study
17. Elucidating the antibacterial efficacy of thiadiazol derivative against carbapenem-resistant Klebsiella pneumoniae and Pseudomonas aeruginosa: An in-silico perspective
18. Investigating the anti-filarial efficacy and molecular interactions of thiadiazol derivative: Insight from quantum chemical calculations, pharmacokinetics, and molecular docking studies
19. Exploration of semi-carbazone derivatives as promising agents against cholera: Insights from spectroscopic analysis, reactivity studies (ELF, HOMO-LUMO, NBO), solvation effects, and molecular docking investigations
20. Novel antioxidant peptides identified from coix seed by molecular docking, quantum chemical calculations and invitro study in HepG2 cells
21. Surface modification of transition metals (TM: Mn, Fe, Co) decorated Pt-doped carbon quantum dots (Pt@CQDs) nanostructure as nonenzymatic sensors for nitrotyrosine (a biomarker for Alzheimer): Perspective from density functional theory
22. RETRACTED ARTICLE: Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study
23. Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant
24. Synthesis, Spectroscopic, DFT Study, and Molecular Modeling of Thiophene-Carbonitrile Against Enoyl-ACP Reductase Receptor
25. Green Approach Towards Corrosion Inhibition of Mild Steel During Acid Pickling Using Chlorpheniramine: Experimental and DFT Study
26. Study of new carbonitrile as an anti-muscular dystrophy agent: Crystal, vibrational spectroscopy, molecular docking, electronic and intermolecular interaction investigations by the DFT method
27. Mn-doped covalent organic framework (COF), graphene, and their nanocomposite (Mn@GP/COF) as sensors for oil-dissolved gases in transformer: A computational study
28. Antimicrobial activity of guanidine-based terpolymers: Synthesis, Spectroscopy (FT-IR, 1H, and 13C NMR), Quantum chemical investigation, and molecular docking
29. Single crystal X-ray diffraction analysis, spectroscopic measurement, quantum chemical studies, antimicrobial potency and molecular docking of a new [Co(NCS)4]2(C6H17N3)2·4H2O coordination compound based on piperazine-thiocyanate as co-ligand
30. Derivative of aminoresin as potent anti-virulence agent: Synthesis, spectral (FT-IR, UV, NMR) analysis, molecular docking, effect of polar solvation dynamics, and quantum chemical investigation
31. Computational study on the interactions of functionalized [C.sub.24]NC (NC=C, -OH, -N[H.sub.2], -COOH, and B) with chloroethylphenylbutanoic acid
32. Impact of polar (DMSO, ethanol, water) solvation on geometry, spectroscopy (FT-IR, UV, NMR), quantum chemical parameters, and the antifungal activities of benzothiazole derivative by molecular docking approach
33. Geometry optimization, impact of solvation on the spectral (FT-IR, UV, NMR) analysis, Quantum chemical parameters, and the bioactivity of feruloyltyramine as a potential anti-Lassa virus agent via molecular docking
34. Nano-enhanced Drug Delivery of Dacarbazine using Heteroatoms (B, N, P, S) doped Ag-Functionalized Silicene Nanomaterials: Insight from Density Functional Theory
35. Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug
36. Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking
37. Investigating the potential of thiazolyl carbohydrazides derivatives as anti-Candida albicans agents: An intuition from molecular modelling, pharmacokinetic evaluation, and molecular docking analysis
38. Spectroscopic characterization, polar solvation effects, DFT studies, and the antiviral inhibitory potency of a novel terpolymer based on p-Phenylenediamine – Guanidine – Formaldehyde (PGF) ligand
39. Molecular simulation of Cu, Ag, and Au-decorated Molybdenum doped graphene nanoflakes as biosensor for carmustine, an anticancer drug
40. Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug
41. Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations
42. Computational study of the interaction of metal ions (Na+, K+, Mg2+, Ca2+, and Al3+) with Quercetin and its antioxidant properties
43. Functionalized (–HCO, –OH, –NH2) Iridium-doped graphene (Ir@Gp) nanomaterials for enhanced delivery of Piroxicam: Insights from quantum chemical calculations
44. Metals (Cu, Ag, Au) encapsulated gallium nitride nanotubes (GaNNTs) as sensors for hexabromodiphenyl ether (HBDE) emerging organic pollutant: A computational study
45. Synthesis, characterization, and molecular modeling of phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF) as potent anti-inflammatory agent
46. Systematic exo-endo encapsulation of hydroxyurea (HU) by Cu, Ag, and Au-doped gallium nitride nanotubes (GaNNT) for smart therapeutic delivery
47. Integrated Spectroscopic, Bio-active Prediction and Analytics of Isoquinoline Derivative for Breast Cancer Mitigation
48. (E)-2-((3-Nitrophenyl)Diazenyl)-3-Oxo-3-Phenylpropanal: Experimental, DFT Studies, and Molecular Docking Investigations
49. Modelling of Aminothiophene-Carbonitrile Derivatives as Potential Drug Candidates for Hepatitis B and C
50. Antitubercolusic Potential of Amino-(formylphenyl) Diazenyl-Hydroxyl and Nitro-Substituted Naphthalene-Sulfonic Acid Derivatives: Experimental and Theoretical Investigations
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