DFT study on low molecular weight α,α-ditert-butyl-4H-cyclopenta[2,1-b,3;4-b']dithiophene and α,α-ditert-butyl-4H-cyclopenta[2,1-b,3;4-b']dithiophene S-oxide bridged derivatives... by Banjo Semire, Olusegun Ayobami Odunola

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Density Functional Theory (DFT) Study on α,α-Bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b′]dithiophene Derivatives for Optoelectronic Devices by Banjo Semire, Olusegun Ayobami Odunola

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Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta[2,1-b,3;4-b’]dithiopene S-oxide and Its CCl₂ and CF₂ Bridged Derivatives by Banjo Semire, Olusegun Ayobami Odunola

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Electronic and optical properties’ tuning of phenoxazine-based D-A2-π-A1 organic dyes for dye-sensitized solar cells. DFT/TDDFT investigations by Samson Olusegun Afolabi, Banjo Semire, Mopelola Abidemi Idowu

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Synthesis, spectroscopic, biological activities and DFT calculations of nickel(II) mixed-ligand complexes of tridentate Schiff bases by Abidemi Iyewumi Demehin, Mary Adelaide Oladipo, Banjo Semire

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Inhibition study on anti-type 3 of 3α-hydroxysteroid dehydrogenase activity against 1,2,3-triazolo[4,5-D]pyrimidine derivatives: Molecular modelling approach by Abel Kolawole Oyebamiji, Gideon Femi Tolufashe, Banjo Semire

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Dataset on the DFT-QSAR, and docking approaches for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against human esophageal carcinoma (EC-109) by Rhoda Oyeladun Adegoke, Abel Kolawole Oyebamiji, Banjo Semire

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Dataset on Insilico approaches for 3,4-dihydropyrimidin-2(1H)-one urea derivatives as efficient Staphylococcus aureus inhibitor by Abel Kolawole Oyebamiji, Ibrahim O. Abdulsalami, Banjo Semire

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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 doc... by Rhoda Oyeladun Oyewole, Abel Kolawole Oyebamiji, Banjo Semire

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COMFORMATIONAL ANALYSIS AND ELECTRONIC PROPERTIES OF FLUOROMETHYLFURAN OLIGOMERS: SEMIEMPIRICAL AND DFT STUDY by Banjo Semire, Isaiah Ajibade Adejoro, Olusegun Abayomi Odunola

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Computational screening of phytochemicals present in some Nigerian medicinal plants against sickle cell disease by Yemisi Elizabeth Asibor, Abel Kolawole Oyebamiji, Dayo Felix Latona, Banjo Semire

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Biological Activity of Selected Compounds from Annona muricata Seed as Antibreast Cancer Agents: Theoretical Study by Abel Kolawole Oyebamiji, Gideon Femi Tolufashe, Olubukola Monisola Oyawoye, Temitope A. Oyedepo, Banjo Semire

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Phytochemical screening, antiproliferative evaluation, and molecular docking studies of Acacia nilotica fruit from Nigeria by William Ojoniko Anthony, Ejike Onwudiegwu Okpala, Kehinde Gabriel Obiyenwa, Godfrey Okechukwu Eneogwe, Banjo Semire

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Biological evaluation of selected metronidazole derivatives as anti-nitroreductase via in silico approach by Moriam Dasola Adeoye, Abel Kolawole Oyebamiji, Mojeed Ayoola Ashiru, Rasheed Adewale Adigun, Olabisi Hadijat Olalere, Banjo Semire

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Dataset on in-silico investigation on triazole derivatives via molecular modelling approach: A potential glioblastoma inhibitors by Abel Kolawole Oyebamiji, Oluwatumininu Abosede Mutiu, Folake Ayobami Amao, Olubukola Monisola Oyawoye, Temitope A Oyedepo, Babatunde Benjamin Adeleke, Banjo Semire

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ELECTRON WITHDRAWING GROUP EFFECT ON BIOLOGICAL ACTIVITIES OF PYRIMIDINE HYBRIDS AS POTENTIAL ANTI-MATRIX METALLOPROTEINASE-7 by Abel Kolawole Oyebamiji, Sunday Adewale Akintelu, Kehinde Abraham Odelade, Babatunde Adetuyi, Emmanuel Temitope Akintayo, Cecillia Olufunke Akintayo, Banjo Semire, Jonathan Oyebamiji Babalola

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Computational prediction of nimbanal as potential antagonist of respiratory syndrome coronavirus by Aanuoluwa Eunice Adegbola, Olumide Samuel Fadahunsi, Abdulahi Alausa, Ayodeji Zabdiel Abijo, Toheeb Adewale Balogun, Taiwo Sarah Aderibigbe, Banjo Semire, Peter Ifeoluwa Adegbola

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Potential inhibiting activities of phytochemicals in Scilla natalensis bulbs against schistosomiasis by Abel Kolawole Oyebamiji, Jonathan Oyebamiji Babalola, Kehinde Abraham Odelade, Sunday Adewale Akintelu, Olubunmi Ayoola Nubi, Halleluyah Oluwatobi Aworinde, Esther Faboro, Emmanuel Temitope Akintayo, Banjo Semire

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Dataset on biochemical inhibiting activities of selected phytochemicals in Azadirachta indica L as potential NS2B–NS3 proteases inhibitors by Abel Kolawole Oyebamiji, Sunday A. Akintelu, Ismail O. Akande, Halleluyah O. Aworinde, Oluwafunmilola A. Adepegba, Emmanuel T. Akintayo, Cecillia O. Akintayo, Banjo Semire, Jonathan O. Babalola

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Dataset on insightful bio-evaluation of 2-(quinoline-4-yloxy)acetamide analogues as potential anti-Mycobacterium tuberculosis catalase-peroxidase agents via in silico mechanisms by Abel Kolawole Oyebamiji, Olubunmi Modupe Josiah, Sunday Adewale Akintelu, Moriam Dasola Adeoye, Babatunde Olasupo Sabitu, Dayo Felix Latona, Akintomiwa O. Esan, Emmanuel Ayodele Soetan, Banjo Semire

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