ABSTRACT
Apomorphine, a dopamine D1/D2agonist, is an important drug of choice for the treatment of Parkinson's and related disorders. The present study was designed to perform the conformational analysis and geometry optimization of apomorphine. Resultant optimized structure corresponds to a substance as it is found in nature. This could be used for a variety of experimental and theoretical investigations especially in the field of pharmacokinetics. The results indicate that the best conformation of the molecule is present at minimum potential energy -88702.9595 kcal/mol. At this point molecule will be more active as histamine H1 receptor agonist.
Subject(s)
Antiparkinson Agents/chemistry , Apomorphine/chemistry , Molecular ConformationABSTRACT
Buspirone, a partial 5-HT1A receptor agonist, is a clinically prescribed anxiolytic. In the present study, conformational analysis and geometry optimization of buspirone were done as per Hartree-Fock (HF) calculation method by Argus Lab 4.0.1 software. The minimum potential energy was calculated by geometry convergence function by Argus Lab software. The results indicate that the best conformation of molecule is present at minimum potential energy of-100679.5513 kcal/mol. At this point, buspirone will be more active.
Subject(s)
Buspirone/pharmacology , Receptor, Serotonin, 5-HT1A/drug effects , Serotonin 5-HT1 Receptor Agonists/pharmacology , Binding Sites , Buspirone/chemistry , Buspirone/metabolism , Drug Partial Agonism , Molecular Docking Simulation , Molecular Structure , Protein Conformation , Quantitative Structure-Activity Relationship , Receptor, Serotonin, 5-HT1A/chemistry , Receptor, Serotonin, 5-HT1A/metabolism , Serotonin 5-HT1 Receptor Agonists/chemistry , Serotonin 5-HT1 Receptor Agonists/metabolism , SoftwareABSTRACT
Riboflavin (vitamin B2) belongs to a group of respiratory enzymes that occur widely in animals and plants participating in vital oxidation- reduction processes in the body. A computational study was conducted on riboflavin by ArgusLab 4.0.1 to obtain the most active conformation of riboflavin and to analyze its excited-state properties. The best conformation of riboflavin was found to be -199.2173 kcal/mol which is the minimum potential energy calculated by geometry convergence function by ArgusLab software; performed according to Hartree-Fock calculation method. Electronic transition states (ground and excited), were also calculated and visualized by semi-empirical ZINDO method by ArgusLab from which molecular properties such as energies, wave function and dipole moments were established. All the results obtained from geometry optimization and excited-state properties lead us to delineate the active sites with charged groups of riboflavin to interact with the receptors. Such types of investigations are significant for drug-receptor interactions.
Subject(s)
Riboflavin/chemistry , Models, Molecular , Molecular Conformation , Radiotherapy Planning, Computer-Assisted/methods , SoftwareABSTRACT
Showdomycin is a naturally maleimide antitumor antibiotic of the C-nucleoside, it inhibits the nucleic acid synthesis in bacteria. Conformational analysis and geometry optimization of showdomycin was performed according to the Hartree-Fock (HF) calculation method by ArgusLab 4.0.1 software. The minimum potential energy is calculated by geometry convergence function by ArgusLab software. The most feasible position for the drug to interact with the receptor was found to be 0.269696 K.cal/mole.
