Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug

[1]  Adedapo S. Adeyinka,et al.  Studies on transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) for the detection and adsorption of acrolein: Insight from DFT approach , 2023, Materials Science and Engineering: B.

[2]  Adedapo S. Adeyinka,et al.  Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas , 2023, RSC advances.

[3]  Adedapo S. Adeyinka,et al.  Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide , 2023, Computational and Theoretical Chemistry.

[4]  Adedapo S. Adeyinka,et al.  Metals (B, Ni) encapsulation of graphene/PEDOT hybrid materials for gas sensing applications: A computational study , 2023, Talanta Open.

[5]  Adedapo S. Adeyinka,et al.  Adsorption and gas-sensing investigation of oil dissolved gases onto nitrogen and sulfur doped graphene quantum dots , 2023, Chemical Physics Impact.

[6]  Adedapo S. Adeyinka,et al.  Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH3, PH3 and NH3 gases , 2023, RSC advances.

[7]  A. A. Ayi,et al.  Modeling of transition metals coordination polymers of benzene tricarboxylate and pyridyl oxime-based ligands for application as antibacterial agents , 2023, Journal of the Indian Chemical Society.

[8]  M. Mohammadi,et al.  Design of new bithieno thiophene (BTTI) central core-based small molecules as efficient hole transport materials for perovskite solar cells and donor materials for organic solar cells , 2023, Materials Science and Engineering: B.

[9]  Adedapo S. Adeyinka,et al.  Modeling the Interactionof F-gases on Ruthenium-Doped Boron Nitridenanotube , 2023, Chemistry Africa.

[10]  Adedapo S. Adeyinka,et al.  Quantum capacitances of alkaline-earth metals: Be, Ca, and Mg integrated on Al_12N_12 and Al_12P_12 nanostructured—insight from DFT approach , 2023, Monatshefte für Chemie - Chemical Monthly.

[11]  O. E. Offiong,et al.  Modeling of Anthranilhydrazide (HL1) Salicylhydrazone and Its Copper Complexes Cu(I) and Cu(II) as a Potential Antimicrobial and Antituberculosis Therapeutic Candidate , 2023, Polycyclic Aromatic Compounds.

[12]  A. Manicum,et al.  Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach , 2023, ACS omega.

[13]  A. Manicum,et al.  Transition Metal-Decorated B12N12–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin , 2023, ACS omega.

[14]  P. B. Ashishie,et al.  Intermolecular interactions of cytosine DNA nucleoside base with Gallic acid and its Methylgallate and Ethylgallate derivatives , 2023, ChemistrySelect.

[15]  M. A. Gilani,et al.  First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reaction , 2023, International Journal of Hydrogen Energy.

[16]  Adedapo S. Adeyinka,et al.  Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C 23 X) , 2023, ChemistrySelect.

[17]  M. A. Gilani,et al.  Anchoring the late first row transition metals with B12P12 nanocage to act as single atom catalysts toward oxygen evolution reaction (OER) , 2023, Materials Science in Semiconductor Processing.

[18]  W. Emori,et al.  Investigation on the molecular, electronic and spectroscopic properties of rosmarinic acid: an intuition from an experimental and computational perspective , 2022, Journal of biomolecular structure & dynamics.

[19]  H. Louis,et al.  Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters , 2022, Journal of the Iranian Chemical Society.

[20]  A. Owen,et al.  Assessing the Performance of Al12N12 and Al12P12 Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries , 2022, ACS omega.

[21]  Adedapo S. Adeyinka,et al.  Heteroatoms (B, N, S) doped quantum dots as potential drug delivery system for isoniazid: insight from DFT, NCI, and QTAIM , 2022, Heliyon.

[22]  K. Ayub,et al.  High drug carrying efficiency of boron-doped Triazine based COF toward anti-cancer tegafur; a theoretical perspective , 2022, Computational and Theoretical Chemistry.

[23]  A. A. Ayi,et al.  Synthesis, spectral characterization, and theoretical investigation of the photovoltaic properties of (E)-6-(4-(dimethylamino)phenyl)diazenyl)-2-octyl-benzoisoquinoline-1, 3-dione , 2022, BMC Chemistry.

[24]  Adedapo S. Adeyinka,et al.  Heteroatoms (B, N, P) doped on nickel-doped graphene for phosgene (COCl2) adsorption: Insight from theoretical calculations , 2022, Materials Today Sustainability.

[25]  A. Owen,et al.  Adsorption properties of metal functionalized fullerene (C59Au, C59Hf, C59Ag, and C59Ir) nanoclusters for application as a biosensor for hydroxyurea (HXU): insight from theoretical computation , 2022, Zeitschrift für Physikalische Chemie.

[26]  H. Patel,et al.  Molecular modeling and DFT Studies of Diazenylphenyl derivatives as a Potential HBV and HCV Antiviral Agents , 2022, Chemical Physics Impact.

[27]  A. Owen,et al.  Computational design and molecular modeling of the interaction of nicotinic acid hydrazide nickel-based complexes with H2S gas , 2022, RSC advances.

[28]  Adedapo S. Adeyinka,et al.  Modeling of Al_12N_12, Mg_12O_12, Ca_12O_12, and C_23N nanostructured as potential anode materials for sodium-ion battery , 2022, Journal of Solid State Electrochemistry.

[29]  Adedapo S. Adeyinka,et al.  Modeling of pristine, Ir- and Au-decorated C60 fullerenes as sensors for detection of Hydroxyurea and Nitrosourea drugs , 2022, Journal of Environmental Chemical Engineering.

[30]  Adedapo S. Adeyinka,et al.  Modelling of Aminothiophene-Carbonitrile Derivatives as Potential Drug Candidates for Hepatitis B and C , 2022, Iranian Journal of Science and Technology, Transactions A: Science.

[31]  M. Mohammadi,et al.  Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds , 2022, ChemistrySelect.

[32]  Adedapo S. Adeyinka,et al.  Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X) , 2022, ACS omega.

[33]  Adedapo S. Adeyinka,et al.  Electrocatalytic activity of metal encapsulated, doped, and engineered fullerene-based nanostructured materials towards hydrogen evolution reaction , 2022, Scientific Reports.

[34]  A. Owen,et al.  Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2 for NH3 gas detection , 2022, RSC advances.

[35]  Y. Mary,et al.  Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects , 2022, Structural Chemistry.

[36]  M. Kadhim,et al.  Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system , 2022, Computational and Theoretical Chemistry.

[37]  Adedapo S. Adeyinka,et al.  Modeling of Ca12O12, Mg12O12, and Al12N12 nanostructured materials as sensors for phosgene (Cl2CO) , 2022, Materials Today Communications.

[38]  E. Ejiofor,et al.  Theoretical investigation and antineoplastic potential of Zn (II) and Pd (II) Complexes of 6-Methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone , 2022, Chemical Physics Impact.

[39]  Y. Mary,et al.  Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations , 2022, Vietnam Journal of Chemistry.

[40]  S. Tabassum,et al.  A DFT investigation on theranostic potential of alkaline earth metal doped phosphorenes for ifosfamide anti-cancer drug , 2022, Applied Surface Science.

[41]  B. Ita,et al.  Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril , 2022, Journal of the Indian Chemical Society.

[42]  S. Tabassum,et al.  Potential sensing of toxic chemical warfare agents (CWAs) by twisted nanographenes: A first principle approach. , 2022, The Science of the total environment.

[43]  B. Ita,et al.  Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory , 2021, Materials Chemistry and Physics.

[44]  Cody Loy,et al.  Examining a Transition from Supramolecular Halogen Bonding to Covalent Bonds: Topological Analysis of Electron Densities and Energies in the Complexes of Bromosubstituted Electrophiles , 2021, ACS omega.

[45]  Shaukat Ali,et al.  Designing of Inorganic Al12N12 Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials , 2021, Journal of Computational Biophysics and Chemistry.

[46]  F. Weinhold.  The Path to Natural Bond Orbitals , 2021, Israel Journal of Chemistry.

[47]  T. Basova,et al.  Fluorination vs. Chlorination: Effect on the Sensor Response of Tetrasubstituted Zinc Phthalocyanine Films to Ammonia , 2021 .

[48]  R. Stewart,et al.  Body image, self-esteem, and sense of masculinity in patients with prostate cancer: a qualitative meta-synthesis , 2021, Journal of Cancer Survivorship.

[49]  Mahmoud A. A. Ibrahim,et al.  Elucidating the adsorption and detection of amphetamine drug by pure and doped Al12N12, and Al12P12nano-cages, a DFT study , 2021 .

[50]  Md. Abul Hossain,et al.  Adsorption behaviour of metronidazole drug molecule on the surface of hydrogenated graphene, boron nitride and boron carbide nanosheets in gaseous and aqueous medium: A comparative DFT and QTAIM insight , 2021 .

[51]  S. Shahab,et al.  Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: A DFT study , 2021 .

[52]  S. Shahab,et al.  Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages , 2021, Structural Chemistry.

[53]  H. G. van der Poel,et al.  EAU-EANM-ESTRO-ESUR-SIOG Guidelines on Prostate Cancer-2020 Update. Part 1: Screening, Diagnosis, and Local Treatment with Curative Intent. , 2020, European urology.

[54]  Hamidur Rahman,et al.  The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review , 2020, Journal of Molecular Liquids.

[55]  Zeyu Liu,et al.  An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Electronic structure, electronic spectrum, and optical nonlinearity , 2020 .

[56]  Shen-ming Chen,et al.  Using cerium (III) orthovanadate as an efficient catalyst for the electrochemical sensing of anti-prostate cancer drug (flutamide) in biological fluids , 2020 .

[57]  B. Panchapakesan,et al.  Pt-, Rh-, Ru-, and Cu-Single-Wall Carbon Nanotubes Are Exceptional Candidates for Design of Anti-Viral Surfaces: A Theoretical Study , 2020, International journal of molecular sciences.

[58]  R. Capasso,et al.  Coumarins and Coumarin-Related Compounds in Pharmacotherapy of Cancer , 2020, Cancers.

[59]  Xiaohong Li,et al.  Pressure-induced band engineering, work function and optical properties of surface F-functionalized Sc2C MXene , 2020 .

[60]  Andrew F. Zahrt,et al.  Quantitative Structure-Selectivity Relationships in Enantioselective Catalysis: Past, Present, and Future. , 2019, Chemical reviews.

[61]  M. Reece,et al.  Review of high entropy ceramics: design, synthesis, structure and properties , 2019, Journal of Materials Chemistry A.

[62]  VineetKumar Choudhary,et al.  DFT calculations on molecular structures, HOMO–LUMO study, reactivity descriptors and spectral analyses of newly synthesized diorganotin(IV) 2‐chloridophenylacetohydroxamate complexes , 2019, J. Comput. Chem..

[63]  J. F. Stoddart,et al.  Concepts in the design and engineering of single-molecule electronic devices , 2019, Nature Reviews Physics.

[64]  P. Schellhammer,et al.  Androgen Receptor Targeted Treatments of Prostate Cancer: 35 Years of Progress with Antiandrogens , 2018, The Journal of urology.

[65]  L. Saedi,et al.  Tuning the field emission and electronic properties of silicon nanocones by Al and P doping: DFT studies. , 2018, Journal of molecular graphics & modelling.

[66]  G. Castoria,et al.  Estrogens and Their Receptors in Prostate Cancer: Therapeutic Implications , 2018, Front. Oncol..

[67]  K. Muraleedharan,et al.  A DFT investigation of the influence of α,β unsaturation in chemical reactivity of coumarin and some hydroxy coumarins , 2017 .

[68]  J. Contreras-Garcı́a,et al.  Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density. , 2017, Physical chemistry chemical physics : PCCP.

[69]  Xiaoxing Zhang,et al.  Application of CNTs Gas Sensor in Online Monitoring of SF6 Insulated Equipment , 2017 .

[70]  M. Jodar,et al.  Semen proteomics and male infertility. , 2017, Journal of proteomics.

[71]  Zhijie Liu,et al.  DFT study of NO adsorption on pristine graphene , 2017 .

[72]  E. Bodoki,et al.  Global chemical reactivity parameters for several chiral beta-blockers from the Density Functional Theory viewpoint , 2016, Clujul medical.

[73]  E. Shakerzadeh,et al.  Selective detection of toxic cyanogen gas in the presence of O 2 , and H 2 O molecules using a AlN nanocluster , 2016 .

[74]  O. Franco,et al.  Review of Prostate Anatomy and Embryology and the Etiology of Benign Prostatic Hyperplasia. , 2016, The Urologic clinics of North America.

[75]  Hanyu Zhang,et al.  Understanding Solvent Effects on the Properties of Two-Dimensional Transition Metal Dichalcogenides. , 2016, ACS applied materials & interfaces.

[76]  M. Mitoraj,et al.  Non-Covalent Interactions in Hydrogen Storage Materials LiN(CH3)2BH3 and KN(CH3)2BH3 , 2016 .

[77]  D. Villemin,et al.  Molecular Structure, HOMO-LUMO, MEP and Fukui Function Analysis of Some TTF-donor Substituted Molecules Using DFT (B3LYP) Calculations , 2016, International Research Journal of Pure and Applied Chemistry.

[78]  Michael F. Sweeney,et al.  Environmental endocrine disruptors: Effects on the human male reproductive system , 2015, Reviews in Endocrine and Metabolic Disorders.

[79]  Shweta,et al.  Molecular structure, spectral analysis and hydrogen bonding analysis of ampicillin trihydrate: a combined DFT and AIM approach , 2015 .

[80]  A. Warth,et al.  The landscape of metastatic progression patterns across major human cancers , 2014, Oncotarget.

[81]  Xiaoping Yang,et al.  Application of fluorine-containing non-steroidal anti-androgen compounds in treating prostate cancer , 2014 .

[82]  J. Šetrajčić,et al.  Hydrogen storage properties of sumanene , 2013 .

[83]  W. Lowrance,et al.  Castration-resistant prostate cancer: AUA Guideline. , 2013, The Journal of urology.

[84]  J. Bonilla-Cruz,et al.  TiO2‐g‐TEMPO. A Theoretical and Experimental Study , 2013 .

[85]  O. Brawley.  Trends in prostate cancer in the United States. , 2012, Journal of the National Cancer Institute. Monographs.

[86]  Rhonda K. Dailey,et al.  Patient Perspective on Watchful Waiting/Active Surveillance for Localized Prostate Cancer , 2012, The Journal of the American Board of Family Medicine.

[87]  Leonardo Lo Presti,et al.  Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities , 2012 .

[88]  J. Stolzenburg,et al.  Anatomy of the Lower Urinary Tract , 2010 .

[89]  Stephen Connolly,et al.  Fast Facts: Prostate Cancer , 2009 .

[90]  Edward Sanville,et al.  Improved grid‐based algorithm for Bader charge allocation , 2007, J. Comput. Chem..

[91]  K Schulten,et al.  VMD: visual molecular dynamics. , 1996, Journal of molecular graphics.

[92]  S. Jamehbozorgi,et al.  Understanding delivery and adsorption of Flutamide drug with ZnONS based on: Dispersion-corrected DFT calculations and MD simulations , 2022 .

[93]  A. A. Ayi,et al.  Synthesis, Crystal Structure, DFT Studies, and Molecular Docking of Zn-BTC MOF As Potential Antiprotozoal Agents , 2022, SSRN Electronic Journal.

[94]  M. Mustafa,et al.  Prostate cancer: pathophysiology, diagnosis, and prognosis , 2016 .

[95]  Z-Q Tao,et al.  Epidemiology of prostate cancer: current status. , 2015, European review for medical and pharmacological sciences.

[96]  S. Krishnan,et al.  Natural Bond Orbital (NBO) Population Analysis of 1-Azanapthalene-8-ol , 2014 .