B. Semire

发表

A DFT-Based QSAR and Molecular Docking Studies on Potent Anti-Colon Cancer Activity of Pyrazole Derivatives

B. Semire, A. Oyebamiji, O. Oyewole, 2018 .

STUDIES OF 2-[5-(ARYLOXYMETHYL)-1, 3, 4-OXADIAZOL-2-YLSULFANYL] ACETIC ACID DERIVATIVES FOR ANTI-BACTERIAL ACTIVITIES VIA DFT, QSAR AND DOCKING APPROACHES

B. Semire, Oyebamiji Ak, 2017 .

Molecular docking and pharmacokinetics studies of Curcuma longa (Curcumin) potency against Ebola virus

B. Semire, A. Oyebamiji, M. Abdul-Hammed, 2022, Ovidius University Annals of Chemistry.

Synthesis of the complex

B. Semire, B. Semire, M. A. Olandipo, 2009 .

Theoretical calculations of molecular descriptors for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against gastric cancer cell line (MGC-803): DFT, QSAR and docking approaches

B. Semire, A. Oyebamiji, R. O. Oyewole, 2020, Heliyon.

In silico studies of Potency and safety assessment of selected trial drugs for the treatment of COVID-19

B. Semire, O. Fadahunsi, P. Adegbola, 2021, In Silico Pharmacology.

Molecular docking and ADMET studies of Allium cepa, Azadirachta indica and Xylopia aethiopica isolates as potential anti-viral drugs for Covid-19

B. Semire, O. Fadahunsi, P. Adegbola, 2020, VirusDisease.

Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes

B. Semire, M. Idowu, O. K. Akiode, 2022, Theoretical Chemistry Accounts.

Tailoring of energy levels in (2Z)-2-cyano-2-[2-[(E)-2-[2-[(E)-2-(p-tolyl)vinyl]thieno[3,2-b]thiophen-5-yl]vinyl]pyran-4-ylidene]acetic acid derivatives via conjugate bridge and fluorination of acceptor units for effective D–π–A dye-sensitized solar cells: DFT–TDDFT approach

B. Semire, A. Oyebamiji, O. A. Odunola, 2017, Research on Chemical Intermediates.

Design of (2Z)-2-cyano-2-[2-[(E)-2-[5-[(E)-2-(4-dimethylaminophenyl)vinyl]-2-thienyl]vinyl]pyran-4-ylidene]acetic acid derivatives as D-π-A dye sensitizers in molecular photovoltaics: a density functional theory approach

B. Semire, A. Oyebamiji, O. A. Odunola, 2016, Research on Chemical Intermediates.

Purity-performance relationship of anthocyanidins as sensitizer in dye-sensitized solar cells

B. Semire, I. Bello, A. Boyo, 2016 .

Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells

B. Semire, I. Bello, I. Abdulsalami, 2019, Physical Sciences Reviews.

Scavenging malachite green dye from aqueous solutions using pomelo (Citrus grandis) peels: kinetic, equilibrium and thermodynamic studies

O. S. Bello, B. Semire, Mohd Azmier Ahmad, 2015 .

ITS CC L 2 AND CF 2 B RIDGED D ERIVATIVES

B. Semire, O. A. Odunola, 2022 .

Potential inhibitory properties of structurally modified quercetin/isohamnetin glucosides against SARS-CoV-2 Mpro; molecular docking and dynamics simulation strategies

B. Semire, A. Adetutu, O. Fadahunsi, 2023, Informatics in Medicine Unlocked.

Synthesis , Spectroscopic , Antibacterial and Antioxidant Activities of Pd ( Ii ) Mixed-Ligand Complexes Containing Tridentate Schiff Bases

B. Semire, A. I. Demehin, M. A. Oladipo, 2020 .

Synthesis , Characterization and Quantum Chemical studies of the mixed – ligand complex [ Cu ( bipy ) 2 S 8 ] ( ClO 4 ) 2

B. Semire, N. Obi-Egbedi, O. A. Odunola, 2016 .

Synthesis, spectroscopic, biological activities and DFT calculations of nickel(II) mixed-ligand complexes of tridentate Schiff bases

B. Semire, A. I. Demehin, M. A. Oladipo, 2020 .

THEORETICAL STUDIES ON PYRAZOLE DERIVATIVES AS ANTI-BREAST CANCER AGENTS: DFT, QSAR AND DOCKING METHODS

B. Semire, A. Oyebamiji, 2017 .

Synthesis, Characterization and Theoretical studies of Mixed–Ligand complexes of [Cu(bipy)2 (4-methylimidazole-5-carboxaldehyde)(ClO4)2 and Cu(bipy)2(indole-3-carboxaldehyde)](ClO4)2

B. Semire, N. Obi-Egbedi, O. A. Odunola, 2016 .

Phytochemical Profile, Antioxidant Activity of Leaf of Hoslundia opposita Vahl and Docking of its Phytochemical Components with Uropathogenic Strain F11(ID:3NRP) and NFeoB from Escherichia coli BL21(ID:5FH9)

B. Semire, S. Owa, A. J. Adepoju, 2021, Asian Journal of Research in Biochemistry.

Biological Activity of Selected Compounds from Annona muricata Seed as Antibreast Cancer Agents: Theoretical Study

G. Tolufashe, B. Semire, A. Oyebamiji, 2020, Journal of Chemistry.

Solvents Effect on Geometries and Electronic Properties of Picolinic Acid : A theoretical Study

B. Semire, Adeoye, Idowu Olatunbosun, 2013 .

Dataset on the DFT-QSAR, and docking approaches for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against human esophageal carcinoma (EC-109)

B. Semire, A. Oyebamiji, R. O. Adegoke, 2020, Data in brief.

Electronic and optical properties’ tuning of phenoxazine-based D-A2-π-A1 organic dyes for dye-sensitized solar cells. DFT/TDDFT investigations

B. Semire, M. Idowu, Samson Olusegun Afolabi, 2021, Heliyon.

Inhibition of Cyclooxygenase-2 and Thymidylate Synthase by Dietary Sphingomyelins: Insights from DFT and Molecular Docking Studies

B. Semire, A. Oyebamiji, Ebhohimen Ehizuelen Israel, 2020 .

Design and theoretical study of phenothiazine-based low bandgap dye derivatives as sensitizers in molecular photovoltaics

B. Semire, M. Idowu, O. K. Akiode, 2020, Optical and Quantum Electronics.

Mixed ligand complexes of Ru(II) complexes with 5,6-dimethyl -3-pyridin-2- yl-[1,2,4]triazine: Synthesis, Characterization and Quantum Chemical Study using Semi-empirical PM 3 and Ab initio Methods

B. Semire, F. Adekunle, O. A. Odunola, 2013 .

Quantum Chemical Elucidation on the Optoelectronic Properties of N^2-(4-Aminophenyl)Pyridine-2,5-Diamine Based Dyes for Solar Cells Utilization

B. Semire, A. Oyebamiji, I. Abdulsalami, 2023, Chemistry Africa.

Dataset on theoretical bio-evaluation of 1,2,4-thiadiazole-1,2,4-triazole analogues against epidermal growth factor receptor kinase down regulating human lung cancer

B. Semire, A. Oyebamiji, S. Akintelu, 2021, Data in Brief.

Dataset on insightful bio-evaluation of 2-(quinoline-4-yloxy)acetamide analogues as potential anti-Mycobacterium tuberculosis catalase-peroxidase agents via in silico mechanisms

B. Semire, A. Oyebamiji, M. D. Adeoye, 2021, Data in brief.

Dataset on in-silico investigation on triazole derivatives via molecular modelling approach: A potential glioblastoma inhibitors

B. Semire, A. Oyebamiji, O. Oyawoye, 2020, Data in brief.

Dataset on Insilico approaches for 3,4-dihydropyrimidin-2(1H)-one urea derivatives as efficient Staphylococcus aureus inhibitor

B. Semire, A. Oyebamiji, I. Abdulsalami, 2020, Data in brief.

Ab initio and density functional theory studies on selected thioaldehydes and thioketones

B. Semire, 2014 .

Biological Studies on Anthra[1,9-cd]pyrazol-6(2D)-one Analogues as Anti-vascular Endothelial Growth Factor Via In silico Mechanisms

B. Semire, A. Oyebamiji, S. Akintelu, 2021, Chemistry Africa.

DFT and QSAR study of corrosion inhibition on 3,5-di-substituted pyrazole derivatives with heteroatom on position one

B. Semire, A. Oyebamiji, M. Abdulazeez, 2016 .