COMPUTATIONAL INTERACTION STUDY OF NATURAL COMPOUNDS TO DEFEND SKIN DISEASES
Skin diseases are gaining much importance now a day as environmental changes, food habits, use of cosmetics etc have great impact on it. Medicinal plants contain a variety of phytochemicals that can be used as remedies against different diseases and infections. Wrightia tinctoria (Dandapala) is a perennial tree recognized in Ayurveda for its potential to cure dermal disorders. However, the phytocompounds actually involved in the curing mechanism are not significantly described. In the present study, molecular docking analysis was performed to find out the effect of phytocompounds in Wrightia tinctoria, against a chronic skin disease, Psoriasis and a vector-borne disease, Leishmaniasis. Trypanothione reductase, a key enzyme in the metabolic pathway of Leishmania infantum and dihydrofolate reductase, the altered expression of which cause psoriasis ; were identified as target proteins in the study. The three dimensional structure of target proteins were retrieved (2JK6 and 1DLS) from PDB. Molecular structure of 33 phytocompounds in Wrightia tinctoria was retrieved from PubChem database. Drug likeliness of active phytocompounds was calculated and docking studies were carried out using Discovery Studio 4.0. The compounds with good interaction were screened based on the values of interaction energy such as CDOCKER energy, CDOCKER interaction energy, hydrogen bonding and binding energy. Anthranillic acid and ferulic acid from Wrightia tinctoria were identified as the best inhibitors for the target proteins involved in psoriasis and leishmaniasis