COMPUTATIONAL EXPLORATION OF MOLECULAR INTERACTIONS : MOLECULAR DOCKING-BASED DRUG DISCOVERY FOR NON MELANOMA SKIN CANCER BY TARGETING UPREGULATED GENE WITH CURCUMIN LIGANDS

Abstract

Cancer is often counted among most widespread ailment in humans and other mammals, can be described as group of diseases where uncontrolled and abnormal cell division, whích affect other neighbouring cells and tissues and can also spread through blood vessels, lymphatic nodes affecting other parts of body, it can be caused due to several environmental factors, like environmental toxins, radiations, lifestyle, lack of proper diet, genetic mutation, exposure to radiations etc. There are many distinct types of cancer like cancer of lung, prostate, colon etc and each of these have their own methods of treatments. It is advised to have test done in order for earlier detection and treat using different types of method like surgery, chemotherapy etc. One of these is non-melanoma skin cancer which can also be caused by PUVA (combination of 8-MOP and 5-MOP plus UV A) a radiation therapy used for treatment of vitiligo, by increasing the sensitivity of skin Thus increased production of melanin but it also makes the skin very sensitive to sunlight which leads to non-melanoma skin cancer, and there are certain therapeutics which can be used for treatment of this cancer, these are targeted drug delivery method where we can use small magnetic or gold nanoparticles to deliver our drug to the affected site and we can also use inhibit the NOX pathway which is upregulated in NMSC resulting in increased production of NOX mediated ROS because this ROS causes the DNA damage which leads to mutation of p53 gene ABSTRACT In this paper molecular docking and molecular dynamics studies are performed to find potential drug targeting the genes upregulated in NMSC using potential ligands and downregulated genes are also studied, the main ligands that were used are 2- Heptanol, Germacrone, Isobornyl acetate, Curcumin, 3(1,5-Dimethyl-4-hexenyl)-ómethylene-lcyclohexene, Ar-dihydro-turmerone, these ligands are found in plant compound curcumin and a gene EGFR C797S that is upregulated in NMSC was targeted using these ligands, compatibility of ligands with the receptors present on gene was checked. Software like PyRx, auto dock Vina, RCSB PDB, PubChem, biovia studios are used. Studies are still going on curcumin; it is affective in various signalling pathways associated with growth and proliferation of cancer.