2D descriptors for selected compounds from Azadirachta indica L

Published: 5 January 2023| Version 1 | DOI: 10.17632/6br4x267tf.1
Abel Kolawole Oyebamiji,
, Ismail Olawale Akande, Halleluyah O Aworinde , Oluwafunmilola. A Adepegba , Emmanuel T Akintayo , Cecillia O. Akintayo , Banjo Semire, Jonathan O. Babalola


The calculated descriptors (2D) obtained from optimized structures of selected phytochemicals from Azadirachta indica L. will expose scientists to the type of descriptors with perfect description of anti- NS2B–NS3 Proteases of the examined structures. Also, this descriptors were generated using Padel software and all the descriptor title with zero value were deleted. the data with concrete values were screened and used in describing the biological activity of the studied compounds.



Bowen University


Physical Chemistry, Computational Chemistry