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 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-6­methoxy-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.

The conformational change of Plukenetia conophora oil derivatives and their acidic resistance, intra-fragment interactions, stability in different solvent media.

The synthesis of derivatives of bio-based lubricants from vegetable oil as an alternative to petroleum oil is significant due to the oil crisis, global warming, higher demand and serious environmental threat. In this study, the molecular properties of three derivatives of oil derived from Plukenetia conophora seeds, namely Plukenetia conophora oil (PK), rpoxidised Plukenetia conophora oil (EP) and poly(hydroxybutanethiol-ether) derivative of Plukenetia conophora oil (BP), were examined in acidic media and crystal form. The derivative BP has the highest resistance to acidic attack as evident from their poor interaction with acidic H3O+ from both HCl and HNO3. BP also has the best tendency of forming a crystal as evident from the lowest atomic diffusion in crystal model (L12). However, the result of the molecular electrostatic potential (MESP) analysis shows that BP has more electron-deficient surface compare to EP derivatives. The derivative BP is also found to have the lowest potential energy and higher root means square deviation (RMSD) of its atoms. Density clustering analysis further confirms that BP did not retain its most stable conformation for a longer period of simulation compared to PK and EP. The most visited conformation from the hierarchical and density clustering also corresponds to the minimum potential energy on the potential energy surface.Graphical abstract.

Intra-molecular electron communication, spectroscopic and conformational stability of the newly developed urethane modified polyetheramide coatings: Computational methods.

There have been constant research efforts towards the development of new and thermally stable resins, containing properties to outdoor usage, such as high quality of adhesion, as well as resistance to water and acid, amongst others. In this computational study, the spectroscopic properties were calculated, also the intramolecular electronic communication, susceptibility, as well as conformational changes in two monomers of potential resins, namely Albiziabenth oil polyetheramide (ABOPEtA) and urethanated Albiziabenth oil polyetheramide (UABOPEtA), as well as their precursor, namely hydroxylethyl albiziabenth oil amide (HEABOA). Many of these computed properties clearly show that the urethane linkage group in UABOPEtA acts as a strong electron withdrawing group, consequently causing the rest of the molecule to be more nucleophilic. This leads to an increase in the stability of UABOPEtA, as compared the rest of the molecules, as evidenced by an increase in the intramolecular energy of interaction, as well as negative values of the polarizability exaltation index (Γ). Further UABOPEtA is also associated with higher non-linear optical properties, in terms of the hyperpolarizabilities (ß) and increased aromaticity, than for molecules ABOPEtA and HEABOA. The conformational folding of molecule UABOPEtA is characterized by larger values of the bisphenol-A linkage bond angle C⋯C⋯C, contrary to the angle observed in molecule ABOPEtA. This is a direct effect of hiding the urethane unit in the cleft of the folded UABOPEtA, which clearly leads to an increase in the hydrophobicity of UABOPEtA.