Conformational analysis of melatonin at Hartree-Fock ab initio level

József Csontos, Miklós Kálmán, G. Tasi

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Melatonin is a hormone, which is synthesized and secreted by the pineal gland during darkness and has been implicated in the regulation of several neural and endocrine processes. Conformational analysis of melatonin was performed at Hartree-Fock ab initio level. With the help of STO-3G and 6-31G* basis sets, 192 and 128 conformers were obtained, respectively. In both cases, there were eight conformers with nearly planar 3-amido-side chain and the most stable conformation found had folded structure in accord with previously published results. The present paper compares the Hartree-Fock conformational space of melatonin with the results of active conformation models and conformational analyses published in the literature.

Original languageEnglish
Pages (from-to)69-77
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume640
DOIs
Publication statusPublished - Nov 17 2003

Fingerprint

melatonin
Melatonin
Conformations
pineal gland
darkness
Pineal Gland
hormones
Darkness
Hormones

Keywords

  • Circadian rhythm
  • Conformational analysis
  • Melatonin

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Conformational analysis of melatonin at Hartree-Fock ab initio level. / Csontos, József; Kálmán, Miklós; Tasi, G.

In: Journal of Molecular Structure: THEOCHEM, Vol. 640, 17.11.2003, p. 69-77.

Research output: Contribution to journalArticle

@article{f6e4ce45ca344a46b003d1a1ae473ac0,
title = "Conformational analysis of melatonin at Hartree-Fock ab initio level",
abstract = "Melatonin is a hormone, which is synthesized and secreted by the pineal gland during darkness and has been implicated in the regulation of several neural and endocrine processes. Conformational analysis of melatonin was performed at Hartree-Fock ab initio level. With the help of STO-3G and 6-31G* basis sets, 192 and 128 conformers were obtained, respectively. In both cases, there were eight conformers with nearly planar 3-amido-side chain and the most stable conformation found had folded structure in accord with previously published results. The present paper compares the Hartree-Fock conformational space of melatonin with the results of active conformation models and conformational analyses published in the literature.",
keywords = "Circadian rhythm, Conformational analysis, Melatonin",
author = "J{\'o}zsef Csontos and Mikl{\'o}s K{\'a}lm{\'a}n and G. Tasi",
year = "2003",
month = "11",
day = "17",
doi = "10.1016/j.theochem.2003.08.005",
language = "English",
volume = "640",
pages = "69--77",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier BV",

}

TY - JOUR

T1 - Conformational analysis of melatonin at Hartree-Fock ab initio level

AU - Csontos, József

AU - Kálmán, Miklós

AU - Tasi, G.

PY - 2003/11/17

Y1 - 2003/11/17

N2 - Melatonin is a hormone, which is synthesized and secreted by the pineal gland during darkness and has been implicated in the regulation of several neural and endocrine processes. Conformational analysis of melatonin was performed at Hartree-Fock ab initio level. With the help of STO-3G and 6-31G* basis sets, 192 and 128 conformers were obtained, respectively. In both cases, there were eight conformers with nearly planar 3-amido-side chain and the most stable conformation found had folded structure in accord with previously published results. The present paper compares the Hartree-Fock conformational space of melatonin with the results of active conformation models and conformational analyses published in the literature.

AB - Melatonin is a hormone, which is synthesized and secreted by the pineal gland during darkness and has been implicated in the regulation of several neural and endocrine processes. Conformational analysis of melatonin was performed at Hartree-Fock ab initio level. With the help of STO-3G and 6-31G* basis sets, 192 and 128 conformers were obtained, respectively. In both cases, there were eight conformers with nearly planar 3-amido-side chain and the most stable conformation found had folded structure in accord with previously published results. The present paper compares the Hartree-Fock conformational space of melatonin with the results of active conformation models and conformational analyses published in the literature.

KW - Circadian rhythm

KW - Conformational analysis

KW - Melatonin

UR - http://www.scopus.com/inward/record.url?scp=0842349443&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0842349443&partnerID=8YFLogxK

U2 - 10.1016/j.theochem.2003.08.005

DO - 10.1016/j.theochem.2003.08.005

M3 - Article

VL - 640

SP - 69

EP - 77

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

ER -