α-Glucosidase Inhibition and Molecular Docking Studies of Natural Brominated Metabolites from Marine Macro Brown Alga Dictyopteris hoytii

Rehman, Najeeb Ur; Rafiq, Kashif; Khan, Ajmal; Halim, Sobia Ahsan; Ali, Liaqat; Al-Saady, Nadiya A.; Al-Balushi, Abdullah H.; Al-Busaidi, Haitham Khamis; Al‐Harrasi, Ahmed

doi:10.3390/md17120666

Cited by 49 publications

(35 citation statements)

References 42 publications

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“…As mentioned in the Introduction Section, of the drugs used for the treatment of AD, two are plant products [ 7 , 8 , 9 ]. Additionally, a number of phytochemicals have been reported to have antidiabetic potentials [ 10 , 11 , 12 , 13 , 14 , 15 , 16 ].…”

Section: Discussionmentioning

confidence: 99%

“…Natural products are known to have anti-diabetic effects and offered plentiful exciting potentials for the future development and improvement of successful therapies [ 10 ]. Interestingly, previously isolated bioactive components from medicinal plants, endophytes, marine species, and oleo-gum resins demonstrated promising α-glucosidase activity [ 11 , 12 , 13 , 14 , 15 , 16 ]. Diabetes mellitus (DM) is one of the most common and serious metabolic diseases characterized by high blood glucose levels (hyperglycemia), and their complications increase the morbidity and mortality threats for Type 2 diabetes patients [ 17 ].…”

Section: Introductionmentioning

confidence: 99%

“…Diabetes mellitus (DM) is one of the most common and serious metabolic diseases characterized by high blood glucose levels (hyperglycemia), and their complications increase the morbidity and mortality threats for Type 2 diabetes patients [ 17 ]. According to World Health Organization (WHO) assessments, approximately 90% of the world’s diabetic people have type 2 diabetes mellitus, and from 2012 to 2014, about 1.5 million peoples died from complications of this disease [ 11 , 12 , 13 , 14 , 15 ]. Clinically approved anti-diabetic drugs α-glucosidase inhibitors (AGIs) have restricted safety alarms, temporally recover the blood glucose levels, and improve type 2 DM (diabetes mellitus) complications, together with the treatment of obesity [ 12 , 13 ]; however, these AGIs are known to cause flatulence, diarrhea, and abdominal discomfort [ 15 ].…”

Section: Introductionmentioning

confidence: 99%

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Bio-Potency and Molecular Docking Studies of Isolated Compounds from Grewia optiva J.R. Drumm. ex Burret

et al. 2021

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In the study, two novel compounds along with two new compounds were isolated from Grewia optiva. The novel compounds have never been reported in any plant source, whereas the new compounds are reported for the first time from the studied plant. The four compounds were characterized as: 5,5,7,7,11,13-hexamethyl-2-(5-methylhexyl)icosahydro-1H-cyclopenta[a]chrysen-9-ol (IX), docosanoic acid (X), methanetriol mano formate (XI) and 2,2’-(1,4-phenylene)bis(3-methylbutanoic acid (XII). The anticholinesterase, antidiabetic, and antioxidant potentials of these compounds were determined using standard protocols. All the isolated compounds exhibited a moderate-to-good degree of activity against acetylcholinesterases (AChE) and butyrylcholinesterase (BChE). However, compound XII was particularly effective with IC50 of 55 μg/mL (against AChE) and 60 μg/mL (against BChE), and this inhibitory activity is supported by in silico docking studies. The same compound was also effective against DPPH (2, 2-diphenyl-1-picrylhydrazyl) and ABTS (2, 2′-azinobis-3-ethylbenzothiazoline-6-sulfonic acid) radicals with IC50 values of 60 and 62 μg/mL, respectively. The compound also significantly inhibited the activities of α-amylase and α-glucosidase in vitro. The IC50 values for inhibition of the two enzymes were recorded as 90 and 92 μg/mL, respectively. The in vitro potentials of compound XII to treat Alzheimer’s disease (in terms of AchE and BChE inhibition), diabetes (in terms of α-amylase and α-glucosidase inhibition), and oxidative stress (in terms of free radical scavenging) suggest further in vivo investigations of the compound for assessing its efficacy, safety profile, and other parameters to proclaim the compound as a potential drug candidate.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Bio-Potency and Molecular Docking Studies of Isolated Compounds from Grewia optiva J.R. Drumm. ex Burret

et al. 2021

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“…The quantitative structure-activity relationship (QSAR) method was applied to screen the molecular activity of brominated metabolites from the algae Dictyopteris hoytii. It portrayed the ability to inhibit the enzyme alpha-glucosidase [159]. This inhibition accounts for the potential of the compounds as antidiabetic and antiviral agents [160,161].…”

Section: Bioinformatics and Chemoinformatics Crosstalk In Drug Discovmentioning

confidence: 99%

Omics for Bioprospecting and Drug Discovery from Bacteria and Microalgae

et al. 2020

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“Omics” represent a combinatorial approach to high-throughput analysis of biological entities for various purposes. It broadly encompasses genomics, transcriptomics, proteomics, lipidomics, and metabolomics. Bacteria and microalgae exhibit a wide range of genetic, biochemical and concomitantly, physiological variations owing to their exposure to biotic and abiotic dynamics in their ecosystem conditions. Consequently, optimal conditions for adequate growth and production of useful bacterial or microalgal metabolites are critically unpredictable. Traditional methods employ microbe isolation and ‘blind’-culture optimization with numerous chemical analyses making the bioprospecting process laborious, strenuous, and costly. Advances in the next generation sequencing (NGS) technologies have offered a platform for the pan-genomic analysis of microbes from community and strain downstream to the gene level. Changing conditions in nature or laboratory accompany epigenetic modulation, variation in gene expression, and subsequent biochemical profiles defining an organism’s inherent metabolic repertoire. Proteome and metabolome analysis could further our understanding of the molecular and biochemical attributes of the microbes under research. This review provides an overview of recent studies that have employed omics as a robust, broad-spectrum approach for screening bacteria and microalgae to exploit their potential as sources of drug leads by focusing on their genomes, secondary metabolite biosynthetic pathway genes, transcriptomes, and metabolomes. We also highlight how recent studies have combined molecular biology with analytical chemistry methods, which further underscore the need for advances in bioinformatics and chemoinformatics as vital instruments in the discovery of novel bacterial and microalgal strains as well as new drug leads.

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“…Molecular Operating Environment [24] was employed for the docking of four active compounds (3-5 and 11). Previously three-dimensional (3D) coordinates of Saccharomyces cerevisiae α-glucosidase enzyme was generated by homology modeling [25,26]. The primary sequence of S. cerevisiae α-glucosidase was retrieved from UniProtKB (AC#P53341).…”

Section: Computational Modeling and Molecular Dockingmentioning

confidence: 99%

Triterpenic Acids as Non-Competitive α-Glucosidase Inhibitors from Boswellia elongata with Structure-Activity Relationship: In Vitro and In Silico Studies

et al. 2020

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Fourteen triterpene acids, viz., three tirucallane-type (1–3), eight ursane-type (4–11), two oleanane-type (12, 13) and one lupane type (21), along with boswellic aldehyde (14), α-amyrine (15), epi-amyrine (16), straight chain acid (17), sesquiterpene (19) and two cembrane-type diterpenes (18, 20) were isolated, first time, from the methanol extract of Boswellia elongata resin. Compound (1) was isolated for first time as a natural product, while the remaining compounds (2‒21) were reported for first time from B. elongata. The structures of all compounds were confirmed by advanced spectroscopic techniques including mass spectrometry and also by comparison with the reported literature. Eight compounds (1–5, 11, 19 and 20) were further screened for in vitro α-glucosidase inhibitory activity. Compounds 3–5 and 11 showed significant activity against α-glucosidase with IC50 values ranging from 9.9–56.8 μM. Compound 4 (IC50 = 9.9 ± 0.48 μM) demonstrated higher inhibition followed by 11 (IC50 = 14.9 ± 1.31 μM), 5 (IC50 = 20.9 ± 0.05 μM) and 3 (IC50 = 56.8 ± 1.30 μM), indicating that carboxylic acid play a key role in α-glucosidase inhibition. Kinetics studies on the active compounds 3–5 and 11 were carried out to investigate their mechanism (mode of inhibition and dissociation constants Ki). All compounds were found to be non-competitive inhibitors with Ki values in the range of 7.05 ± 0.17–51.15 ± 0.25 µM. Moreover, in silico docking was performed to search the allosteric hotspot for ligand binding which is targeted by our active compounds investigates the binding mode of active compounds and it was identified that compounds preferentially bind in the allosteric binding sites of α-glucosidase. The results obtained from docking study suggested that the carboxylic group is responsible for their biologic activities. Furthermore, the α-glucosidase inhibitory potential of the active compounds is reported here for the first time.

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α-Glucosidase Inhibition and Molecular Docking Studies of Natural Brominated Metabolites from Marine Macro Brown Alga Dictyopteris hoytii

Cited by 49 publications

References 42 publications

Bio-Potency and Molecular Docking Studies of Isolated Compounds from Grewia optiva J.R. Drumm. ex Burret

Bio-Potency and Molecular Docking Studies of Isolated Compounds from Grewia optiva J.R. Drumm. ex Burret

Omics for Bioprospecting and Drug Discovery from Bacteria and Microalgae

Triterpenic Acids as Non-Competitive α-Glucosidase Inhibitors from Boswellia elongata with Structure-Activity Relationship: In Vitro and In Silico Studies

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