Suppressing breast cancer via 2KS1 protein using biochemical de novo drug design and repurposing of valproic acid derivatives with better indications: comprehensive molecular docking, molecular dynamics simulations, 1H nmr, and admet estimations

Objective: This comprehensive in silico computational and theoretical biochemistry/organic chemistry research study covers the inhibition methodologies of 2KS1, which is an essential template for breast cancer-suppressing research. Methods: To block the active site domain binding site of this protein, three de novo designed organic molecules by derivatizing Valproic Acid (VPA) were studied. Pharmacological organic chemistry effects of these analogues were enhanced to suppress 2KS1 better. The most recent molecular docking, molecular dynamics (MD), Proton Nuclear Magnetic Resonance (1H NMR), and Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) values showed that the derivatives of VPA exhibit better docking scores along with lower (better) inhibition constants and higher oral absorption percentage values compared to pristine VPA, meaning that the analogues possess better indications/pharmacological profiles. Results: The new drug candidate derivatives showed approximately 50 to 200 times inhibition constant efficiency (1/50th to 1/200th of the dose usage) in the affinity and suppression capability compared to pristine VPA. Conclusion: Being able to conduct such a crucial cancer study proves the fact that this study sheds light on the potential of new highly efficient drug molecules for future studies in terms of in vitro and in vivo for the suppression of breast cancer disease.