Modeling the interactions between MC2R and ACTH models from human.
Melanocortin system is composed of four peptide hormones namely α-, β-, -γ, and adrenocorticotropic hormone (ACTH), derived from post-translational cleavage of a polypeptide precursor 'proopiomelanocortin (POMC).' Among these hormones, ACTH, a 38 amino acid residue peptide fragment is an important hormone as it is involved in steroid secretion. In addition to this, to cite a few, this hormone is also known to induce variety of other effects, such as alterations in motor/sexual behavior, improvement in memory, and anti-inflammatory effects. To date, five melanocortin receptors (MC1R-MC5R) have been characterized with tissue-specific expression patterns and different binding affinities for each of the melanocortin hormones to regulate various biological functions. In the present work, three-dimensional (3D) models of MC2R and ACTH from human have been predicted, followed by docking and molecular dynamics simulation. While the 3D model of MC2R receptor has been predicted through threading approach, structure of ACTH was built based on ab initio technique. The MC2R model was later successfully docked onto the ACTH structure. Molecular dynamics (MD) simulation for 20 ns was used to compute the binding free energy of MC2R with ACTH model under implicit solvent conditions.
a Department of Biotechnology , Centre for Post Graduate Studies, Jain University , 18/3, 9th Main, Jayanagar 3rd Block, Bangalore 560 011 , India.
Mutangana
M
Dieudonné
K V
KV
Ramesh
D000324:Adrenocorticotropic Hormone / Q000737:chemistry*; D000595:Amino Acid Sequence; D001665:Binding Sites; D006801:Humans; D006860:Hydrogen Bonding; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data; D011485:Protein Binding; D017433:Protein Structure, Secondary; D017434:Protein Structure, Tertiary; D044103:Receptor, Melanocortin, Type 2 / Q000737:chemistry*; D013816:Thermodynamics
D044103:Receptor, Melanocortin, Type 2; D000324:Adrenocorticotropic Hormone
adrenocorticotropic hormone; binding energy; melanocortin; melanocortin 2 receptor; molecular dynamics