Dataset on biochemical inhibiting activities of selected phytochemicals in Azadirachta indica L as potential NS2B–NS3 proteases inhibitors
The anti-NS2B–NS3 proteases activities of Azadirachta indica L. were investigated via the data obtained from selected bioactive compounds from Azadirachta indica L. The work was investigated using insilico approach and the series of computational software were used to execute the task. The software...
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-06-01
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| Series: | Data in Brief |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352340923002810 |
| _version_ | 1797798059742068736 |
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| author | 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 |
| author_facet | 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 |
| author_sort | Abel Kolawole Oyebamiji |
| collection | DOAJ |
| description | The anti-NS2B–NS3 proteases activities of Azadirachta indica L. were investigated via the data obtained from selected bioactive compounds from Azadirachta indica L. The work was investigated using insilico approach and the series of computational software were used to execute the task. The software used were Spartan 14, material studio, Padel, Pymol, Autodock tool, Autodock vina and discovery studio. The obtained descriptors from 2D and 3D of the optimized compounds were screened and they were used to develop QSAR model using material studio software. Also, biological interaction between the selected bioactive compounds from Azadirachta indica L. and NS2B–NS3 proteases (PDB ID: 2fom) were accomplished using docking method and the calculated binding affinity as well as the residues involved in the interaction were reported. More so, the ADMET features for [(5S,6R,7S,8R,9S,10R,11S,12R,13S,17R)-17-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-11,12-dihydroxy-6‑methoxy-4,4,8,10,13-pentamethyl-1,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate (Compound 6) and (10R,13S,14S,17S)-17-[1-(3,4-dihydroxy-5,5-dimethyloxolan-2-yl)ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (compound 12) with lowest binding affinity were investigated and reported. |
| first_indexed | 2024-03-13T03:57:46Z |
| format | Article |
| id | doaj.art-36e5024bcca445dab31b40eb3589930c |
| institution | Directory Open Access Journal |
| issn | 2352-3409 |
| language | English |
| last_indexed | 2024-03-13T03:57:46Z |
| publishDate | 2023-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Data in Brief |
| spelling | doaj.art-36e5024bcca445dab31b40eb3589930c2023-06-22T05:03:49ZengElsevierData in Brief2352-34092023-06-0148109162Dataset on biochemical inhibiting activities of selected phytochemicals in Azadirachta indica L as potential NS2B–NS3 proteases inhibitorsAbel Kolawole Oyebamiji0Sunday A. Akintelu1Ismail O. Akande2Halleluyah O. Aworinde3Oluwafunmilola A. Adepegba4Emmanuel T. Akintayo5Cecillia O. Akintayo6Banjo Semire7Jonathan O. Babalola8Industrial Chemistry Programme, Bowen University, PMB 284, Iwo, Osun State, Nigeria; Corresponding author at: Industrial Chemistry Programme, Bowen University, PMB 284, Iwo, Osun State, Nigeria.Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo State, NigeriaDepartment of Basic Sciences, Adeleke University, P.M.B. 250, Ede, Osun State, NigeriaCollege of Computing and Communication Studies, Bowen University, Iwo, NigeriaCollege of Computing and Communication Studies, Bowen University, Iwo, NigeriaIndustrial Chemistry Programme, Bowen University, PMB 284, Iwo, Osun State, NigeriaIndustrial Chemistry Programme, Bowen University, PMB 284, Iwo, Osun State, NigeriaDepartment of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo State, NigeriaDepartment of Chemistry, University of Ibadan, Ibadan, Oyo State, NigeriaThe anti-NS2B–NS3 proteases activities of Azadirachta indica L. were investigated via the data obtained from selected bioactive compounds from Azadirachta indica L. The work was investigated using insilico approach and the series of computational software were used to execute the task. The software used were Spartan 14, material studio, Padel, Pymol, Autodock tool, Autodock vina and discovery studio. The obtained descriptors from 2D and 3D of the optimized compounds were screened and they were used to develop QSAR model using material studio software. Also, biological interaction between the selected bioactive compounds from Azadirachta indica L. and NS2B–NS3 proteases (PDB ID: 2fom) were accomplished using docking method and the calculated binding affinity as well as the residues involved in the interaction were reported. More so, the ADMET features for [(5S,6R,7S,8R,9S,10R,11S,12R,13S,17R)-17-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-11,12-dihydroxy-6‑methoxy-4,4,8,10,13-pentamethyl-1,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate (Compound 6) and (10R,13S,14S,17S)-17-[1-(3,4-dihydroxy-5,5-dimethyloxolan-2-yl)ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (compound 12) with lowest binding affinity were investigated and reported.http://www.sciencedirect.com/science/article/pii/S2352340923002810Azadirachta indica L.NS2B–NS3 proteasesDengueVirusDFTAffinity |
| spellingShingle | 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 Dataset on biochemical inhibiting activities of selected phytochemicals in Azadirachta indica L as potential NS2B–NS3 proteases inhibitors Data in Brief Azadirachta indica L. NS2B–NS3 proteases Dengue Virus DFT Affinity |
| title | Dataset on biochemical inhibiting activities of selected phytochemicals in Azadirachta indica L as potential NS2B–NS3 proteases inhibitors |
| title_full | Dataset on biochemical inhibiting activities of selected phytochemicals in Azadirachta indica L as potential NS2B–NS3 proteases inhibitors |
| title_fullStr | Dataset on biochemical inhibiting activities of selected phytochemicals in Azadirachta indica L as potential NS2B–NS3 proteases inhibitors |
| title_full_unstemmed | Dataset on biochemical inhibiting activities of selected phytochemicals in Azadirachta indica L as potential NS2B–NS3 proteases inhibitors |
| title_short | Dataset on biochemical inhibiting activities of selected phytochemicals in Azadirachta indica L as potential NS2B–NS3 proteases inhibitors |
| title_sort | dataset on biochemical inhibiting activities of selected phytochemicals in azadirachta indica l as potential ns2b ns3 proteases inhibitors |
| topic | Azadirachta indica L. NS2B–NS3 proteases Dengue Virus DFT Affinity |
| url | http://www.sciencedirect.com/science/article/pii/S2352340923002810 |
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