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Alternatives antioxidant lubricant additives have been proposed by many researchers to replace long-time use of multifunctional lubricant additive, Zinc-dialkyl-dithiophosphate (ZDDP). Computational methods (QSPR and MD) were successfully used to design five novel anti-oxidant lubricating oil additives with improved properties and dynamic binding energies. The five novel antioxidant lubricant additives with improved properties and without sulfated ash, phosphorus, and sulfur (SAPS) were successfully designed. These group of newly designed additives were better than other similar research from the literature and could stop or terminate complete oxidation of the lubricant. Moreover, the result of molecular dynamics simulations (MD) in which 3-(2-(3-amino-4,5-dihydroxyphenyl)-3-chloro-4-oxoazetidin-1-yl)-2-argioquinazolin-4(3H)-one with the most promised dynamic binding energy of -1487.68 kcal/mol was found to be dynamically bound better on the simulated steel coated surface than the DLC coated surface and was also revealed to be excellently good when compared with commercially sold multifunctional additives, ZDDP (197.143 kcal/mol). These groups of five newly designed additives could be easily synthesized in the wet laboratory by adding –OH and or NH2 around the ortho, meta and para position of the phenyl group of the structure template. This research will help designing new oxidation resistance lubricating oil additives with improved properties that will reduce the capacity of base oil to oxidize and form sludge during the autoxidation process of the lubricating oil.

The concentrations of Gama aminobutyric acid (GABA) in the brain have been shown to be a major factor in the determinations of convulsions. Computational molecular docking study was carried out on the α_substituted acetamido-N-benzylacetamide (anticonvulsant agents) to complement our previous QSAR work with the help of Autodock vina version 4.0 of Pyrx software. Docking analysis revealed that all the compounds have better binding scores (with the highest binding score of − 13.8 kcal/mol) than the commercially sold antiepileptic drug vigabatrin (− 4.4 kcal/mol) but with the exception of ligands 2-acetamido-N-benzyl-2-hydroxyacetamide and 2-acetamido-N-benzyl-N-methyl-2-(pyrimidin-2-yl)acetamide which were revealed to have unpromising binding affinities. The most potent derivatives of α_substituted acetamido-N-benzylacetamide (2-acetamido-2-((3-aminophenyl)amino)-N-benzyl-N-methylacetamide with the experimental activity (pED 50) of 1.99) from our previous QSAR research was in agreement with this present work as the same compound was revealed to be having the highest binding affinity (− 13.8 kcal/mol). Moreover, three anticonvulsant compounds were designed and one of the compounds (2-acetamido-2-((3-amino-4-vinylphenyl)amino)-N-benzyl-N-methylacetamide) with best binding score of − 14.15 kcal/mol was found to have excellently docked with GABAAT enzyme through amino acid residues of Lys203, Pro347, Arg430, Thr353, Arg192 and Ala346 than the commercially sold vigabatrin (− 4.4 kcal/ mol). This study provides a valuable approach for pharmaceutical as well as medicinal chemists to synthesis these newly designed anticonvulsant drugs from α_substituted acetamido-N-benzylacetamide that will be more efficient in managing convulsion.