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GC-MS- and NMR-Based Metabolomics and Molecular Docking Reveal the Potential Alpha-Glucosidase Inhibitors from Psychotria malayana Jack Leaves
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- Nipun, Tanzina Sharmin (författare)
- Int Islamic Univ Malaysia, Dept Pharmaceut Chem, Pharmacognosy Res Grp, Kulliyyah Pharm, Kuantan 25200, Malaysia.;Univ Chittagong, Fac Biol Sci, Dept Pharm, Chittagong 4331, Bangladesh.
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- Khatib, Alfi (författare)
- Int Islamic Univ Malaysia, Dept Pharmaceut Chem, Pharmacognosy Res Grp, Kulliyyah Pharm, Kuantan 25200, Malaysia.;Airlangga Univ, Fac Pharm, Surabaya 60155, Indonesia.
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- Ibrahim, Zalikha (författare)
- Int Islamic Univ Malaysia, Dept Pharmaceut Chem, Pharmacognosy Res Grp, Kulliyyah Pharm, Kuantan 25200, Malaysia.
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- Ahmed, Qamar Uddin (författare)
- Int Islamic Univ Malaysia, Dept Pharmaceut Chem, Pharmacognosy Res Grp, Kulliyyah Pharm, Kuantan 25200, Malaysia.
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- Redzwan, Irna Elina (författare)
- Int Islamic Univ Malaysia, Dept Pharmaceut Chem, Pharmacognosy Res Grp, Kulliyyah Pharm, Kuantan 25200, Malaysia.
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- Primaharinastiti, Riesta (författare)
- Airlangga Univ, Fac Pharm, Surabaya 60155, Indonesia.
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- Saiman, Mohd Zuwairi (författare)
- Univ Malaya, Fac Sci, Inst Biol Sci, Kuala Lumpur 50603, Malaysia.;Univ Malaya, Fac Sci, Ctr Res Biotechnol Agr CEBAR, Kuala Lumpur 50603, Malaysia.
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- Fairuza, Raudah (författare)
- Brawijaya Univ, Fac Agr Technol, Malang 65145, Indonesia.
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- Widyaningsih, Tri Dewanti (författare)
- Brawijaya Univ, Fac Agr Technol, Malang 65145, Indonesia.
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- AlAjmi, Mohamed F. (författare)
- King Saud Univ, Coll Pharm, Dept Pharmacognosy, Riyadh 11451, Saudi Arabia.
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- Khalifa, Shaden A. M. (författare)
- Stockholms universitet,Institutionen för molekylär biovetenskap, Wenner-Grens institut,Stockholm Univ, Wenner Gren Inst, Dept Mol Biosci, S-10691 Stockholm, Sweden.
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- El-Seedi, Hesham (författare)
- Uppsala universitet,Farmakognosi,Institutionen för farmaceutisk biovetenskap,Uppsala Univ, Biomed Ctr, Dept Pharmaceut Biosci, Div Pharmacognosy, P.O. Box 591, S-75124 Uppsala, Sweden.;Menoufia Univ, Fac Sci, Dept Chem, Shibin Al Kawm 32512, Egypt.;Jiangsu Univ, Int Res Ctr Food Nutr & Safety, Zhenjiang 212013, Jiangsu, Peoples R China.
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Int Islamic Univ Malaysia, Dept Pharmaceut Chem, Pharmacognosy Res Grp, Kulliyyah Pharm, Kuantan 25200, Malaysia;Univ Chittagong, Fac Biol Sci, Dept Pharm, Chittagong 4331, Bangladesh. Int Islamic Univ Malaysia, Dept Pharmaceut Chem, Pharmacognosy Res Grp, Kulliyyah Pharm, Kuantan 25200, Malaysia.;Airlangga Univ, Fac Pharm, Surabaya 60155, Indonesia. (creator_code:org_t)
- 2021-09-26
- 2021
- Engelska.
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Ingår i: Pharmaceuticals. - : MDPI. - 1424-8247. ; 14:10
- Relaterad länk:
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https://doi.org/10.3...
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https://uu.diva-port... (primary) (Raw object)
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https://www.mdpi.com...
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https://urn.kb.se/re...
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https://doi.org/10.3...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- Psychotria malayana Jack leaf, known in Indonesia as "daun salung ", is traditionally used for the treatment of diabetes and other diseases. Despite its potential, the phytochemical study related to its anti-diabetic activity is still lacking. Thus, this study aimed to identify putative inhibitors of alpha-glucosidase, a prominent enzyme contributing to diabetes type 2 in P. malayana leaf extract using gas chromatography-mass spectrometry (GC-MS)- and nuclear magnetic resonance (NMR)-based metabolomics, and to investigate the molecular interaction between those inhibitors and the enzyme through in silico approach. Twenty samples were extracted with different solvent ratios of methanol-water (0, 25, 50, 75, and 100% v/v). All extracts were tested on the alpha-glucosidase inhibition (AGI) assay and analyzed using GC-MS and NMR. Multivariate data analysis through a partial least square (PLS) and orthogonal partial square (OPLS) models were developed in order to correlate the metabolite profile and the bioactivity leading to the annotation of the putative bioactive compounds in the plant extracts. A total of ten putative bioactive compounds were identified and some of them reported in this plant for the first time, namely 1,3,5-benzenetriol (1); palmitic acid (2); cholesta-7,9(11)-diene-3-ol (3); 1-monopalmitin (4); beta-tocopherol (5); alpha-tocopherol (6); 24-epicampesterol (7); stigmast-5-ene (8); 4-hydroxyphenylpyruvic acid (10); and glutamine (11). For the evaluation of the potential binding modes between the inhibitors and protein, the in silico study via molecular docking was performed where the crystal structure of Saccharomyces cerevisiae isomaltase (PDB code: 3A4A) was used. Ten amino acid residues, namely ASP352, HIE351, GLN182, ARG442, ASH215, SER311, ARG213, GLH277, GLN279, and PRO312 established hydrogen bond in the docked complex, as well as hydrophobic interaction of other amino acid residues with the putative compounds. The alpha-glucosidase inhibitors showed moderate to high binding affinities (-5.5 to -9.4 kcal/mol) towards the active site of the enzymatic protein, where compounds 3, 5, and 8 showed higher binding affinity compared to both quercetin and control ligand.
Ämnesord
- NATURVETENSKAP -- Biologi -- Biokemi och molekylärbiologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences -- Biochemistry and Molecular Biology (hsv//eng)
- NATURVETENSKAP -- Kemi -- Organisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Organic Chemistry (hsv//eng)
- NATURVETENSKAP -- Biologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences (hsv//eng)
Nyckelord
- alpha-glucosidase
- multivariate data analysis
- GC-MS
- NMR
- molecular docking
- P. malayana
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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Till lärosätets databas
- Av författaren/redakt...
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Nipun, Tanzina S ...
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Khatib, Alfi
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Ibrahim, Zalikha
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Ahmed, Qamar Udd ...
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Redzwan, Irna El ...
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Primaharinastiti ...
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Saiman, Mohd Zuw ...
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Fairuza, Raudah
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Widyaningsih, Tr ...
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AlAjmi, Mohamed ...
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Khalifa, Shaden ...
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El-Seedi, Hesham
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- NATURVETENSKAP
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och Biokemi och mole ...
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