Anticancer evaluation of Myo-inositol through carbonic anhydrase IV inhibition activity: A spectroscopic, quantum computational, topological, drug-likeness and in-silico molecular docking studies

Numerous inositol isomers, particularly myo-inositol, are beneficial in the treatment of polycystic ovary syndrome, diabetes, anxiety, and depression. This study established that myo-inositol has the potential to be utilized as a carbonic anhydrase IV inhibitor to treat cancer. In this context, its structural parameters, vibrational assignments, and electronic transitions were investigated using both theoretical and experimental methods. The simulation of frontier molecular orbitals provides insight into energy gap and chemical stability. A strong correlation exists between experimental data and theoretical values, indicating that myo-inositol is highly stable. Understanding the charge distribution, localized electrons and weak interaction sites was achieved through molecular electrostatic potential surface, electron localization function, local orbital locator and reduced density gradient analyses. Only hydrogen and oxygen atoms are susceptible to nucleophilic and electrophilic attack due to Fukui analysis, which highlights their favorable sites. The drug-likeness, SwissTargetPrediction, and PASS Targets studies recommended myo-inositol as a potential carbonic anhydrase IV inhibitor. Molecular docking studies revealed that the research compound fits into the binding pocket of carbonic anhydrase IV, has a good dock score, and might be used as an anticancer drug when assessed alongside the reference compound, acetazolamide. Ultimately, high binding scores from in-silico molecular docking could facilitate the identification of new carbonic anhydrase IV inhibitors for the treatment of cancer. Spectroscopic investigations on Myo-inositol were made and examined its structural parameters, vibrational assignments and electronic transitions through experimental and computational methods. The topological, chemical reactivity and bioactivity nature of the molecule were achieved through molecular electrostatic potential surface, electron localization function, local orbital locator and reduced density gradient analyses. The nucleophilic and electrophilic attack regions were performed by Fukui analysis. With the support of SwissTargetPrediction and PASS targets study, the drug-likeness and in-silico molecular docking of the title molecule were carried out to investigate its biological activity against cancer cells with the inhibition of carbonic anhydrase IV proteins. • The FT-IR and FT-Raman spectral analysis of Myo-inositol were investigated by experimental and theoretical DFT method. • The topological properties of the title molecule were achieved using MEP, ELF, LOL and NCI-RDG analysis. • Fukui analysis highlights its favorable sites of nucleophilic and electrophilic attack regions. • The drug-likeness, SwissTargetPrediction and PASS Targets suggested that Myo-inositol as a potential carbonic anhydrase IV inhibitor for cancer treatment. • In-silico molecular docking studies were performed to confirm its anticancer property with significant binding affinities.