Virtual screening of phytochemicals to highlight the hit molecules for skin lightening formulations

Abstract

In molecular biology and drug discovery, the capacity to anticipate the binding conformation of ligands within receptors is of utmost relevance. The computational method known as molecular docking is essential to this procedure since it is capable of making precise predictions about ligand-receptor interactions. The objective of this thesis is to enhance molecular docking algorithms, and explore their possible applications. For lighter skin appearance, skin whitening products are available commercially - Melasma and Postinflammatory hyperpigmentation are the major disorder of this. These all are treated by whitening agents which acts as various levels of melanin production in the skin. The enzyme tyrosinase plays a major role in this known as competitive inhibitors of tyrosinase (the key enzyme in melanogenesis). In this study we elucidated how natural whitening products may decrease the pigmentation in skin and evaluate the potential tyrosinase, collagenase and elastase inhibitory activities of phytochemicals.