Insights into solvent effects on molecular properties, physicochemical parameters, NLO behaviour, and Molecular docking of Rhodocoranes F-J: A computational study

The paper specifically focuses on the in-silico studies of Rhodocoranes (F-J), a class of sesquiterpenoids known for their antifungal and antibacterial activities. These compounds, isolated from the mushroom Rhodotus palmatus , are previously unidentified and show promising potential in pharmaceutical applications. One key aspect of the study is the investigation of the influence of different solvents on the electronic spectra. TD-DFT studies revealed that electronic transitions from HOMO to LUMO contribute 98% to the maximum wavelength for most compounds. Solvent polarity stabilizes the molecules; for Rh-F, the HOMO energy shifted from −6.09 eV in heptane to −6.18 eV in water. Rh-G showed the highest softness (0.565) and lowest hardness (1.767 eV). NLO analysis showed that the first-order hyperpolarizability (β tot ) of these compounds is 6–9 times higher than the standard urea, with Rh-G showing the maximum value of 3.69 × 10 −30 esu. Molecular docking is particularly emphasized for aiding in the identification of potential therapeutic agents for various cancers, including melanoma, breast, and cervical cancer. To evaluate the binding affinities of the compounds, the study assesses their interactions with 19 proteins. Rh-F exhibited significant binding affinities against proteins for skin cancer (-8.4 kcal/mol), breast cancer (-8.7 kcal/mol), and bacteria (-8.3 kcal/mol), while Rh-G showed better binding energy for cervical cancer (-8.7 kcal/mol). Additionally, the research addresses the nonlinear optical (NLO) properties of organic compounds derived from Rhodocoranes. To enhance the safety assessment of these compounds, the paper also incorporates toxicity predictions using ADME and ProTox-II. With an LD 50 of 1000 mg/kg, Rh-H, I, and J are classified as class 4 toxicity, suggesting lower levels of toxicity.