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.