LAUSR

Abstract Computational QSPR and MD simulation methods were used to design and assess new anti-friction lubricant additives. Four new additives were designed and butyl2-(benzo[d]thiazol-2-ylthio)-2-hydroxy acetate anti-friction additive was found to be excellently better than other co-additives and also better than the one reported by other researchers. MD simulation's investigation also proved that butyl2-(benzo[d]thiazol-2-ylthio)-2-hydroxy acetate also has better and more promised dynamic binding energy (−20.509 kcal/mol) than other newly designed additives. Therefore, QSPR and MD simulation's investigation tools show that 2-(benzo[d]thiazol-2-ylthio)-2-hydroxy acetate was a more excellent anti-friction additive since it has a better anti-friction property and dynamic binding energy than other designed additives. These two methods could be used to design better and more promising anti-friction properties before laboratory synthesis and characterization since they have been proven to be good research tools due to their good correlation ability.