Non covalent interactions and molecular docking studies on morphine compound
نویسندگان
چکیده
The (5?,6?)-7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol (morphine)molecule has been studied using the density functional theory and molecular docking methods non covalent interactions. conformational analysis of molecule at B3LYP/6?311++G** HF/6?311++G** levels made. comparison structural parameters computed B3LYP function with experimental data revealed their good agreement. weak intermolecular interactions in morphine structure have analyzed several techniques. Hirshfeld surface study carried out to identify diverse (mainly hydrogen bonds) … ? stacking topological (AIM, ELF, LOL) (RDG, IRI, DORI) different categories inter- intramolecular contacts on basis electron localization color scale indicator, respectively. examine possibility biological application title conformer 1DLO (cancerous), 2BK3 (Parkinson), 3LN1 (inflammatory), 4HOE (microbial), 5 K95 (schizophrenia) enzymes. shown that can be used not only analgesia, but also treatment diseases. investigated compound results monoamine oxidase B (MOAB) a score ?105.04 kcal/mol.
منابع مشابه
Molecular modeling and docking studies on Compositae biocompounds – cyclodextrin interactions
The paper presents a molecular modeling and docking studies on the interactions between natural αand β-cyclodextrin and the main biocompounds from Compositae family plants. Both vacuum and water periodic box conditions were used for the docking experiments. A comparative study on the formation and stability of complex obtained with non-oxidized/oxidized forms of biocompounds was performed. The ...
متن کاملMolecular balances for quantifying non-covalent interactions.
Molecular interactions underlie the whole of chemistry and biology. This tutorial review illustrates the use of rotameric folding molecules, topoisomers, atropoisomers, and tautomers as molecular balances for quantifying non-covalent interactions. This intramolecular approach enables a wide variety of interactions to be examined with a degree of geometric control that is difficult to achieve in...
متن کاملMolecular docking studies on xanthohumol derivatives as novel anticancer agents
A set of Xanthohumol derivatives were selected and molecular docking studies of these compounds on thioredoxin reductase were conducted. Based on new structural patterns using in silico-screening study, new potent lead compounds were designed. The results due to validated docking protocols lead to find that Thr58, Gly57, Gly21, Asp334, Glu163, Ala130, IIe332, Val44 and Gly132 are the main a...
متن کاملBiophysical and Molecular Docking Studies of Human Serum Albumin Interactions with a Potential Anticancer Pt(II) Complex
The interaction between [Pt(phen)(pyrr-dtc)]NO3 (where phen = 1,10-phenanthroline and pyrr-dtc =pyrrolidinedithiocarbamat) with human serum albumin (HSA) was studied by fluorescence, UV–vis absorption, circular dichroism (CD) spectroscopy and molecular docking technique under like physiological condition in Tris–HCl buffer solution at pH 7.4. UV-Vis absorption spectroscopy indicates that the pro...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of King Saud University - Science
سال: 2021
ISSN: ['1018-3647', '2213-686X']
DOI: https://doi.org/10.1016/j.jksus.2021.101606