scholarly journals Bioactivity-guided separation of potential α-glycosidase inhibitor from clerodendranthus spicatus based on HSCCC coupled with molecular docking

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Chunsheng Zhu ◽  
Hongjuan Niu ◽  
Anzheng Nie ◽  
Meng Bian
Keyword(s):  
Molecular Docking ◽  
Tartaric Acid ◽  
Inhibitory Activity ◽  
High Speed ◽  
Edible Plant ◽  
Glycosidase Inhibitor ◽  
Hypoglycemic Drug ◽  
Inhibitory Activities ◽  
Counter Current

AbstractClerodendranthus Spicatus is a traditional Dais medi-edible plant and it has been proven to have good blood glucose-lowering efficacy. However, the material basis of Clerodendranthus Spicatus has not been clarified yet and therefore needs to be determined. In this paper, the effective ingredients of this medicine were purified by high-speed counter-current chromatography. Alongside, their potential hypoglycemic activity was determined by α-glucosidase inhibitory activities in vitro and molecular docking. Finally, five compounds were purified and identified as 2-caffeoyl-L-tartaric acid (1), N-(E)-caffeoyldopamine (2), rosmarinc acid (3), methyl rosmarinate (4), 6,7,8,3′,4′-Pentamethoxyflavone (5). Examination of α-glucosidase inhibitory activity in vitro showed that 2-caffeoyl-L-tartaric acid and rosmarinic acid had a higher inhibitory activity than acarbose. Molecular docking indicated that the affinity energy of the identified compounds ranged from − 7.6 to − 8.6 kcal/mol, a more desirable result than acarbose (− 6.6 kcal/mol). Particularly, rosmarinc acid with the lowest affinity energy of − 8.6 kcal/mol was wrapped with 6 hydrogen bonds. Overall, α-glucosidase inhibitory activities and molecular docking suggested that rosmarinc acid was likely to be a promising hypoglycemic drug.

scholarly journals Bioactivity-Guided Separation of Potential α-glycosidase Inhibitor from Clerodendranthus Spicatus based on HSCCC with Molecular Docking

2020 ◽  
Author(s):  
Chunsheng Zhu ◽  
Hongjuan Niu ◽  
Anzheng Nie ◽  
Meng Bian
Keyword(s):  
Molecular Docking ◽  
Blood Glucose ◽  
High Speed ◽  
Solvent System ◽  
Selection Strategy ◽  
Edible Plant ◽  
Glucose Lowering ◽  
Glycosidase Inhibitor ◽  
Potential Activity ◽  
Counter Current

Abstract Clerodendranthus Spicatus is a traditional Dais medi-edible plant and it has been proven to have good blood glucose-lowering efficacy. However, the material basis of Clerodendranthus Spicatus has not been clarified yet. Therefore, in this paper, the compounds were purified by high-speed counter-current chromatography (HSCCC) and the potential activity of compounds were determined by molecular docking. In the separation process, the solvent system was determined by a 9 × 9 map-based solvent selection strategy and the solvent system hexane/ethyl acetate/methanol/water (3:5:3:5, v/v) was used for HSCCC. Finally, five compounds were purified and identified as 2-Caffeoyl-L-tartaric acid (1), N-(E)-caffeoyldopamine (2), rosmarinc acid (3), Methyl rosmarinate (4), 6,7,8,3',4'-Pentamethoxyflavone (5). Then, the identified compounds were individually docked with α-glycosidase. The affinity energies of the identified compounds ranged from -7.6 to -8.6 kcal/mol, which are all better than acarbose (-6.6 kcal/mol). In particularly, rosmarinc acid with the lowest affinity energy of -8.6 kcal/mol was wrapped by the active site of α-glycosidase. The docking results indicated that the target compounds have potential α-glycosidase inhibitory activity and may be responsible for the blood glucose-lowering activity of Clerodendranthus Spicatus. The results indicated that the bioactivity-guided method is practical for the effective separation of active compounds from natural resources.

Acetylcholinesterase inhibitory activity and neuroprotection in vitro, molecular docking, and improved learning and memory functions of demethylcurcumin in scopolamine-induced amnesia ICR mice

2020 ◽  
Vol 11 (3) ◽  
pp. 2328-2338 ◽  
Author(s):  
Yuh-Hwa Liu ◽  
Chia-Jung Lee ◽  
Liang-Chieh Chen ◽  
Tai-Lin Lee ◽  
Ying-Ying Hsieh ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Learning And Memory ◽  
Inhibitory Activity ◽  
Proof Of Concept ◽  
Memory Functions ◽  
Icr Mice ◽  
Inhibitory Activities ◽  
Improved Learning ◽  
Concept Validation

Demethylcurcumin (DC) interventions improved learning and memory functions in scopolamine-induced amnesia ICR mice, providing the proof-of-concept validation of AChE inhibitory activities in vitro and molecular docking with AChE in silico.

scholarly journals Synthesis, In Silico and In Vitro Evaluation of Some Flavone Derivatives for Acetylcholinesterase and BACE-1 Inhibitory Activity

Molecules ◽  
2020 ◽  
Vol 25 (18) ◽  
pp. 4064
Author(s):  
Thai-Son Tran ◽  
Thanh-Dao Tran ◽  
The-Huan Tran ◽  
Thanh-Tan Mai ◽  
Ngoc-Le Nguyen ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Biological Effects ◽  
Novel Therapies ◽  
Dual Action ◽  
Flavone Derivatives ◽  
Inhibitory Activities ◽  
High Yields ◽  
Bace 1

Acetylcholinesterase (AChE) and β-secretase (BACE-1) have become attractive therapeutic targets for Alzheimer’s disease (AD). Flavones are flavonoid derivatives with various bioactive effects, including AChE and BACE-1 inhibition. In the present work, a series of 14 flavone derivatives was synthesized in relatively high yields (35–85%). Six of the synthetic flavones (B4, B5, B6, B8, D6 and D7) had completely new structures. The AChE and BACE-1 inhibitory activities were tested, giving pIC50 3.47–4.59 (AChE) and 4.15–5.80 (BACE-1). Three compounds (B3, D5 and D6) exhibited the highest biological effects on both AChE and BACE-1. A molecular docking investigation was conducted to explain the experimental results. These molecules could be employed for further studies to discover new structures with dual action on both AChE and BACE-1 that could serve as novel therapies for AD.

scholarly journals New Metabolite With Inhibitory Activity Against α-Glucosidase and α-Amylase From Endophytic Chaetomium globosum

2020 ◽  
Vol 15 (7) ◽  
pp. 1934578X2094133
Author(s):  
Jianzhao Qi ◽  
Dacheng Wang ◽  
Xia Yin ◽  
Qiang Zhang ◽  
Jin-Ming Gao
Keyword(s):  
Inhibitory Activity ◽  
High Speed ◽  
Chaetomium Globosum ◽  
The Novel ◽  
Inhibitory Effects ◽  
Bioactive Natural Products ◽  
Separation Strategy ◽  
Counter Current

An efficient bioactive tracking separation strategy based on liquid-liquid extraction and high-speed counter-current chromatography (HSCCC) was developed and used to isolate bioactive natural products from the endophytic fungus Chaetomium globosum residing in Ginkgo biloba. Using HSCCC, the novel metabolite chaetoglobol acid (1) as well as 11 known compounds (2-12), including 6 chlorinated azaphilones and 3 cytochalasans, were successfully isolated. The structure of compound 1 was elucidated through spectroscopic analyses and HRESIMS data. Compound 1 possesses a rare C11-polyketide skeleton. All isolates were evaluated for their α-glucosidase and α-amylase inhibitory activities in vitro. Compound 1 showed high inhibition against α-glucosidase (IC50 = 3.04 μM), 18-fold higher than that of acarbose (IC50 = 54.74 μM), and also displayed moderate inhibitory activity against α-amylase (IC50 = 22.18 μM). As the results indicated that 1 has inhibitory effects against both α-glucosidase and α-amylase, 1 may be a promising candidate for mediating type 2 diabetes.

Design, Synthesis, Molecular Docking and Biological Evaluation of 1-(benzo[d]thiazol-2-ylamino)(phenyl)methyl)naphthalen-2-ol Derivatives as Antiproliferative Agents

2019 ◽  
Vol 16 (10) ◽  
pp. 837-845
Author(s):  
Sandhya Jonnala ◽  
Bhaskar Nameta ◽  
Murthy Chavali ◽  
Rajashaker Bantu ◽  
Pallavi Choudante ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Chinese Hamster Ovary Cells ◽  
Chinese Hamster ◽  
Mouse Skin ◽  
Coupling Reaction ◽  
Binding Mode ◽  
Biological Evaluation ◽  
Design Synthesis

A class of 1-((benzo[d]thiazol-2-ylamino)(phenyl)methyl)naphthalen-2-ol derivatives (4a-t) has been synthesized in good yields through a three component coupling reaction. The newly synthesized compounds were evaluated for their in vitro antiproliferative activity against five cell lines such as DU145 (human prostate cancer), MDA-MB-B231 (human breast cancer), SKOV3 (human ovarian cancer), B16-F10 (mouse skin melanoma) and CHO-K1 (Chinese hamster ovary cells), a noncancerous cell line. In vitro inhibitory activity indicates that compounds 4a, 4b, 4c, 4d, 4g, 4j, and 4o exhibited potent anti-proliferative behavior. Among them, compounds 4g, 4j and 4o found to be the most active members exhibiting remarkable growth inhibitory activity. Molecular docking facilitates to investigate the probable binding mode and key active site interactions in tubulins α and β proteins. The docking results are complementary to experimental results.

scholarly journals Design, synthesis, molecular docking, and in vitro α-glucosidase inhibitory activities of novel 3-amino-2,4-diarylbenzo[4,5]imidazo[1,2-a]pyrimidines against yeast and rat α-glucosidase

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Fariba Peytam ◽  
Ghazaleh Takalloobanafshi ◽  
Toktam Saadattalab ◽  
Maryam Norouzbahari ◽  
Zahra Emamgholipour ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Rat Small Intestine ◽  
Molecular Docking Study ◽  
Design Synthesis ◽  
Mild Conditions ◽  
Glucosidase Inhibitors ◽  
Inhibitory Activities

AbstractIn an attempt to find novel, potent α-glucosidase inhibitors, a library of poly-substituted 3-amino-2,4-diarylbenzo[4,5]imidazo[1,2-a]pyrimidines 3a–ag have been synthesized through heating a mixture of 2-aminobenzimidazoles 1 and α-azidochalcone 2 under the mild conditions. This efficient, facile protocol has been resulted into the desirable compounds with a wide substrate scope in good to excellent yields. Afterwards, their inhibitory activities against yeast α-glucosidase enzyme were investigated. Showing IC50 values ranging from 16.4 ± 0.36 µM to 297.0 ± 1.2 µM confirmed their excellent potency to inhibit α-glucosidase which encouraged us to perform further studies on α-glucosidase enzymes obtained from rat as a mammal source. Among various synthesized 3-amino-2,4-diarylbenzo[4,5]imidazo[1,2-a]pyrimidines, compound 3k exhibited the highest potency against both Saccharomyces cerevisiae α-glucosidase (IC50 = 16.4 ± 0.36 μM) and rat small intestine α-glucosidase (IC50 = 45.0 ± 8.2 μM). Moreover, the role of amine moiety on the observed activity was studied through substituting with chlorine and hydrogen resulted into a considerable deterioration on the inhibitory activity. Kinetic study and molecular docking study have confirmed the in-vitro results.

scholarly journals Scale-Up Preparation of Crocins I and II from Gardeniajasminoides by a Two-Step Chromatographic Approach and Their Inhibitory Activity Against ATP Citrate Lyase

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3137
Author(s):  
Shuguang Guan ◽  
Qiaoli Pu ◽  
Yinan Liu ◽  
Honghong Wu ◽  
Wenbo Yu ◽  
...  
Keyword(s):  
Inhibitory Activity ◽  
High Speed ◽  
Scale Up ◽  
Cost Effective ◽  
Atp Citrate Lyase ◽  
Gardenia Jasminoides ◽  
Citrate Lyase ◽  
Human Disorders ◽  
Ic50 Values ◽  
Counter Current

Crocins are highly valuable natural compounds for treating human disorders, and they are also high-end spices and colorants in the food industry. Due to the limitation of obtaining this type of highly polar compound, the commercial prices of crocins I and II are expensive. In this study, macroporous resin column chromatography combined with high-speed counter-current chromatography (HSCCC) was used to purify crocins I and II from natural sources. With only two chromatographic steps, both compounds were simultaneously isolated from the dry fruit of Gardenia jasminoides, which is a cheap herbal medicine distributed in a number of countries. In an effort to shorten the isolation time and reduce solvent usage, forward and reverse rotations were successively utilized in the HSCCC isolation procedure. Crocins I and II were simultaneously obtained from a herbal resource with high recoveries of 0.5% and 0.1%, respectively, and high purities of 98.7% and 99.1%, respectively, by HPLC analysis. The optimized preparation method was proven to be highly efficient, convenient, and cost-effective. Crocins I and II exhibited inhibitory activity against ATP citrate lyase, and their IC50 values were determined to be 36.3 ± 6.24 and 29.7 ± 7.41 μM, respectively.

scholarly journals Artemisinin-independent inhibitory activity of Artemisia sp. infusions against different Plasmodium stages including relapse-causing hypnozoites

2021 ◽  
Vol 5 (3) ◽  
pp. e202101237
Author(s):  
Kutub Ashraf ◽  
Shahin Tajeri ◽  
Christophe-Sébastien Arnold ◽  
Nadia Amanzougaghene ◽  
Jean-François Franetich ◽  
...  
Keyword(s):  
Drug Resistance ◽  
Plasmodium Falciparum ◽  
Inhibitory Activity ◽  
Parasite Species ◽  
Artemisia Annua ◽  
Combination Therapies ◽  
Lead Compounds ◽  
Low Concentrations ◽  
Inhibitory Activities

Artemisinin-based combination therapies (ACT) are the frontline treatments against malaria worldwide. Recently the use of traditional infusions from Artemisia annua (from which artemisinin is obtained) or Artemisia afra (lacking artemisinin) has been controversially advocated. Such unregulated plant-based remedies are strongly discouraged as they might constitute sub-optimal therapies and promote drug resistance. Here, we conducted the first comparative study of the anti-malarial effects of both plant infusions in vitro against the asexual erythrocytic stages of Plasmodium falciparum and the pre-erythrocytic (i.e., liver) stages of various Plasmodium species. Low concentrations of either infusion accounted for significant inhibitory activities across every parasite species and stage studied. We show that these antiplasmodial effects were essentially artemisinin-independent and were additionally monitored by observations of the parasite apicoplast and mitochondrion. In particular, the infusions significantly incapacitated sporozoites, and for Plasmodium vivax and P. cynomolgi, disrupted the hypnozoites. This provides the first indication that compounds other than 8-aminoquinolines could be effective antimalarials against relapsing parasites. These observations advocate for further screening to uncover urgently needed novel antimalarial lead compounds.

Antioxidant Activities of Flavonoids from Canavalia maritime

2013 ◽  
Vol 834-836 ◽  
pp. 577-581
Author(s):  
Jian Chao Deng ◽  
Gai Gai Niu ◽  
Lai Hao Li ◽  
Xian Qing Yang ◽  
Yong Chuan Deng ◽  
...  
Keyword(s):  
Solvent Extraction ◽  
Hydroxyl Radical ◽  
High Speed ◽  
Superoxide Radical ◽  
Antioxidant Activities ◽  
Reducing Power ◽  
Dpph Radical ◽  
Inhibitory Effects ◽  
Counter Current

Flavonoids was isolated from canavalia maritime by accelerated solvent extraction (ASE) coupled with high-speed counter-current chromatography (HSCCC). The antioxidant activities of flavonoids were investigated in vitro and evaluated by IC50. The results indicated that flavonoids possessed obvious reducing power and significant inhibitory effects on 1, 1-diphenyl-2-picrylhydrazyl (DPPH) radical, hydroxyl radical and superoxide radical. These results suggest that canavalia maritime flavonoids could be a suitable natural antioxidant for humans.

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