A particular mechanism of antiasthmatic activity of compounds isolated from Zingiber cassumunar Roxb. through computational chemistry approaches

Name: Kulpavee Jitapunkul

keyword: Molecular docking

LCSH: Molecular dynamics

; Molecular dynamics simulations

LCSH: Density functionals

; Density functional theory

LCSH: Ginger

; Asthma

; Zingiber cassumunar Roxb.

; Anti-leukotriene agents

Abstract: Asthma has been a worldwide health problem including in Thailand and available medications are mostly imported and some have very severe side effects. Interestingly, Plai (Zingiber cassumunar Roxb.) is a herb which have anti-inflammation and anti-constriction properties. Compound D and DMPBD are considered as major compounds that have these properties. However, the inhibition mechanisms of them are not fully understand. Hence, molecular modeling are used to simulate complex systems between isolated compounds from Plai and two protein targets, 5-Lipoxygenase enzyme (5-LO) and Cysteinyl leukotriene receptors (CysLTRs), in comparison with natural substrates and commercial asthma drugs to investigate the possible antiasthmatic mechanism of these isolated compounds. As the results, isolated compounds from Plai have possibility to bind with 5-LO enzyme and CysLTRs receptors. The possibility of their inhibition towards 5-LO is quite high because of following supported reasons. First, the calculate binding energy of these compounds are similar to Zileuton which is commercial asthma drugs. Second, the binding characteristic of DMPBD is very similar to Zileuton. Third, solvent accessibility surface area calculation revealed the similarity of 5-LO binding pocket cavity between 5-LO complex with AA and Compound D. In other hand, binding with Zileuton and DMPBD can lead to reduction of 5-LO binding pocket cavity. Both properties give possibility to prevent the binding between 5-LO and AA. There are opportunities that these natural compounds will inhibit CysLTRs as well. But, with time-limit study, the movement of receptors which is important factor for activation or inhibition process cannot fully investigate. Hence, exact inhibition mechanism toward CysLTRs cannot be made. However, the binding affinity of isolated compounds from Plai on CysLTRs are similar to montelukast which is another commercial asthma drugs. This revealed opportunity that these compounds can inhibit CysLTRs. Moreover, Compound D shows interesting behavior which can lead to possible inhibition by limit receptor’s structural movement. This behavior also found in CysLTR1 structure after binding with montelukast. Consequently, with the current available information, isolated compounds from Plai have possibility to be antiasthmatic substances from natural source

Thammasat University. Thammasat University Library

Address: BANGKOK

Email: preserv@tu.ac.th

Name: Luckhana Lawtrakul

Role: advisor

Created: 2016

Modified: 2021-06-01

Issued: 2021-06-01

วิทยานิพนธ์/Thesis

application/pdf

DOI: 10.14457/TU.the.2016.518

eng

DegreeName: Master of Science

Level: Master's Degree

Descipline: Engineering and Technology

Grantor: Thammasat University

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