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...

por Oyewole, Rhoda Oyeladun, Oyebamiji, Abel Kolawole, Semire, Banjo
Publicado 2020

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

por Adegoke, Rhoda Oyeladun, Oyebamiji, Abel Kolawole, Semire, Banjo
Publicado 2020

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

por Oyebamiji, Abel Kolawole, Abdulsalami, Ibrahim O., Semire, Banjo
Publicado 2020

Electronic and optical properties’ tuning of phenoxazine-based D-A(2)-π-A(1) organic dyes for dye-sensitized solar cells. DFT/TDDFT investigations

por Afolabi, Samson Olusegun, Semire, Banjo, Idowu, Mopelola Abidemi
Publicado 2021

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

por Adegbola, Peter Ifeoluwa, Semire, Banjo, Fadahunsi, Olumide Samuel, Adegoke, Aanuoluwa Eunice
Publicado 2021

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

por Adegbola, Peter Ifeoluwa, Fadahunsi, Olumide Samuel, Adegbola, Aanuoluwa Eunice, Semire, Banjo
Publicado 2021

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

por Oyebamiji, Abel Kolawole, Mutiu, Oluwatumininu Abosede, Amao, Folake Ayobami, Oyawoye, Olubukola Monisola, Oyedepo, Temitope A, Adeleke, Babatunde Benjamin, Semire, Banjo
Publicado 2020

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

por Oyebamiji, Abel Kolawole, Akintelu, Sunday Adewale, Amao, Oreoluwa P., Kaka, Mary Oluwatosin, Morakinyo, Adetoun E., Amao, Folake Ayobami, Semire, Banjo
Publicado 2021

Computational prediction of nimbanal as potential antagonist of respiratory syndrome coronavirus

por Adegbola, Aanuoluwa Eunice, Fadahunsi, Olumide Samuel, Alausa, Abdulahi, Abijo, Ayodeji Zabdiel, Balogun, Toheeb Adewale, Aderibigbe, Taiwo Sarah, Semire, Banjo, Adegbola, Peter Ifeoluwa
Publicado 2021

Dataset on biochemical inhibiting activities of selected phytochemicals in Azadirachta indica L as potential NS2B–NS3 proteases inhibitors

por Oyebamiji, Abel Kolawole, Akintelu, Sunday A., Akande, Ismail O., Aworinde, Halleluyah O., Adepegba, Oluwafunmilola A., Akintayo, Emmanuel T., Akintayo, Cecillia O., Semire, Banjo, Babalola, Jonathan O.
Publicado 2023

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

por Oyebamiji, Abel Kolawole, Josiah, Olubunmi Modupe, Akintelu, Sunday Adewale, Adeoye, Moriam Dasola, Sabitu, Babatunde Olasupo, Latona, Dayo Felix, Esan, Akintomiwa O., Soetan, Emmanuel Ayodele, Semire, Banjo
Publicado 2021

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

por Adegbola, Peter Ifeoluwa, Fadahunsi, Olumide Samuel, Ogunjinmi, Oluwasayo Esther, Adegbola, Aanuoluwa Eunice, Ojeniyi, Fiyinfoluwa Demilade, Adesanya, Adetayo, Olagoke, Emmanuel, Adisa, Ayobami Damilare, Ehigie, Adeola Folasade, Adetutu, Adewale, Semire, Banjo
Publicado 2023