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

Autor:	Oyebamiji AK; Industrial Chemistry Programme, Bowen University, PMB 284, Iwo, Osun State, Nigeria., Akintelu SA; Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo State, Nigeria., Akande IO; Department of Basic Sciences, Adeleke University, P.M.B. 250, Ede, Osun State, Nigeria., Aworinde HO; College of Computing and Communication Studies, Bowen University, Iwo, Nigeria., Adepegba OA; College of Computing and Communication Studies, Bowen University, Iwo, Nigeria., Akintayo ET; Industrial Chemistry Programme, Bowen University, PMB 284, Iwo, Osun State, Nigeria., Akintayo CO; Industrial Chemistry Programme, Bowen University, PMB 284, Iwo, Osun State, Nigeria., Semire B; Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo State, Nigeria., Babalola JO; Department of Chemistry, University of Ibadan, Ibadan, Oyo State, Nigeria.
Jazyk:	angličtina
Zdroj:	Data in brief [Data Brief] 2023 Apr 18; Vol. 48, pp. 109162. Date of Electronic Publication: 2023 Apr 18 (Print Publication: 2023).
DOI:	10.1016/j.dib.2023.109162
Abstrakt:	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 [(5 S ,6 R ,7 S ,8 R ,9 S ,10 R ,11 S ,12 R ,13 S ,17 R )-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-5 H -cyclopenta[ a ]phenanthren-7-yl] 3-methylbut-2-enoate ( Compound 6) and (10 R ,13 S ,14 S ,17 S )-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. Competing Interests: The authors declare that they have no known competing financial interests or personal relationships which have or could be perceived to have influenced the work reported in this article. (© 2023 The Author(s).)
Databáze:	MEDLINE
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