V Hasanzadeh - Quchan Branch,Islamic Azad University-Quchan, Iran,
Z Bayat - Department of Chemistry,Quchan Branch,Islamic Azad University-Quchan, Iran
J. Movaffagh - Pharmaceutics School of Pharmacy, University of Medical Sciences(MUMS), Mashhad, Iran

Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. The recent years of computationalchemistry have been very application about delivery and release drugs[1]. Gold nanoparticles (AuNPs) provide non-toxiccarriers for drug and gene delivery applications. An additionalattractive feature of AuNPs is their interaction with thiols, providing an effective and selective means of controlledintracellular release. We also know that folate receptor (FR) is a confirmed tumor-associated antigen that binds folate andfolate–drug conjugates with very high affinity and shuttles these bound molecules inside cells via an endocytic mechanism. Now we have a folate connecting by the linker 6-mercapto-1- hexzanol to gold nanoparticles (AuNP). In this report, the Molecular Structure, and some Geometrical properties (Bond lengths and Bond angles) folate-6mercapto-1- hexzanol-AuNP were investigated using the Density Functional Theory (DFT) calculations

DFT calculations, cancer, 6-mercapto-1-hexanol, folate, folate receptor, folic acid, gold nanoparticle, nanoconjugate