MOLECULAR PROPERTY AND TOXICITY PREDICTIONS AND EVALUATION OF ANTI-ARTHRITIC AND ANALGESIC ACTIVITIES OF L-ASCORBIC ACID DERIVATIVES USING IN-SILICO MODELSAbstract
Docking has become an indispensable method for predicting a molecule’s efficacy and toxicity. This technique is of great value in reducing the pain and suffering caused due to toxic drugs when tested in animals. Rheumatoid arthritis and the pain associated with the condition is a curse to mankind. In this research, the molecular property and toxicity predictions and evaluation of anti-arthritic and analgesic activities of L-Ascorbic acid derivatives were carried out using in-silico models. The molecular property and toxicity were predicted using the software called as OSIRIS. Molecular properties of compounds like ClogP, solubility, molecular weight and drug-likeness were evaluated. Toxicity parameters like mutagenicity, tumorigenicity, irritancy and reproductive effect were also examined. The anti-arthritic and analgesic activities were analyzed using CDOCKER. All the designed 10 molecules were docked with Hase enzyme for evaluation of anti-arthritic activity and opioid receptor for evaluation of analgesic activity. The results showed favourable ClogP, solubility, molecular weight, and drug-likeness values and excellent dock scores with toxicity profiles except for C4 and C6. Compound C10 showed exceptional results with respect to anti-arthritic and analgesic activity. Further L- Ascorbic acid derivatives can be synthesized and in-vitro and pre-clinical studies can be carried out to establish their efficacy in Rheumatoid arthritis and pain.
M. S. Priya, N. Deepak Venkataraman *, I. Sheik Nasar, R. Velmurugan and T. Purushoth Prabhu
Department of Pharmacology, East Point College of Pharmacy, East Point Group of Institutions, Bangalore, Karnataka, India.
07 September 2022
20 October 2022
17 November 2022
01 May 2023