Novel Antidiabetic Molecules from the Medicinal Plants of Western Ghats of India, Identified Through Wide-Spectrum<i>in Silico</i>Analyses

James, Priyanka; Davis, Sangeetha P.; Ravisankar, V.; Nazeem, P.; Mathew, Deepu

doi:10.1080/10496475.2017.1315675

Cited by 8 publications

(4 citation statements)

References 30 publications

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“…Parameters such as human intestinal absorption (HIA) and solubility account for oral bioavailability and dissolution of the ligand for effective metabolic activities. Blood-brain barrier permeability plays a significant role in the passage of the hit molecules to the brain while toxicity assures their safety when developed into drugs to inhibit AR [37,38]. In this study, the five hit molecules selected as inhibitors for AR enzyme elicited ADMET results that potentiate them as good drug candidates (Table 2).…”

Section: Admet and Drug-likeness Analysismentioning

confidence: 90%

Computational Assessment of Xanthones from African Medicinal Plants as Aldose Reductase Inhibitors

et al. 2022

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Diabetes mellitus is a life-threatening non-communicable disease that affects all age groups. Despite the increased attention it has received in recent years, the number of diabetic patients has grown exponentially. These increased cases are attributed to essential enzymes involved in blood glucose regulation. In this study, we attempt to reveal the aldose reductase inhibitory potential of xanthones isolated from African medicinal plants. Ensemble docking, molecular dynamics simulation, density functional theory (DFT), and ADMET methods were employed to identify drug candidates as aldose reductase inhibitors. The ensemble docking results identified mangostenone B, bangangxanthone A, smeathxanthone B, mangostenone A, and allanxanthone B as potent inhibitors against the aldose reductase enzyme. Molecular dynamics studies showed the xanthones established better binding mode and affinities against the enzyme. Moreover, the electronic properties of the xanthones explained their good pharmacological potentials. Therefore, our findings suggest that the hit molecules be investigated in vitro and in vivo for drug development against aldose reductase.

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Section: Admet and Drug-likeness Analysismentioning

confidence: 90%

Computational Assessment of Xanthones from African Medicinal Plants as Aldose Reductase Inhibitors

et al. 2022

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“…Enzymes are directly involved in the pathophysiology of diabetes and plays significant roles in its management through their inhibition or activation by standard drugs or antidiabetic plants. 9 Alpha amylase, alpha glucosidase, sodium-glucose cotransporter-2 (SGLT2), dipeptidyl peptidase IV (DPP IV), peroxisome proliferator activated receptor gamma (PPAR-γ) and 11β - Hydroxysteroid dehydrogenase ( 11β - HSD ) are among the important enzymes that can provide mechanistic insight to the method through which phytochemicals manage diabetes. Alpha amylase and alpha glucosidase are enzymes responsible for the breakdown of complex carbohydrates to simple sugar molecules in the mouth and small intestine, respectively.…”

Section: Introductionmentioning

confidence: 99%

Evaluation of the Antidiabetic Activities of the Fruit of Parquetina nigrescens (Afzel.) Bullock and In Silico Identification of Its Antidiabetic Agent

Ayoola,

Ogundeko,

Obanleowo

et al. 2024

Bioinform Biol Insights

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The study investigated the antidiabetic potentials of the fruit extract of Parquetina nigrescens with the aim of justifying its folkloric antidiabetic usage in some part of Nigeria. Acute toxicity test of the plant extract was assessed using Lorke’s method. Its antidiabetic activities were assayed in α-amylase, α-glucosidase, glucose, and streptozotocin-induced diabetic rats’ models at various doses with acarbose and glibenclamide (5 mg/kg) as positive controls. Molecular docking studies were performed to identify the antidiabetic constituent of the extract and elucidate its possible mechanism of action. The estimated median lethal dose (LD50) of the extract was above 5000 mg/kg. In the α-amylase, α-glucosidase study, the extract elicited concentration-dependent activity similar to acarbose. In the glucose-induced hyperglycaemic model, 200 mg/kg of the extract was the most effective dose with comparable ( P > .05) antihyperglycaemic activity to glibenclamide (5 mg kg) at 1 to 4 h. Also in the streptozotocin-induced diabetic rats model, 100 and 200 mg/kg of the extract gave comparable ( P > 0.05) activity on days 4 to 14 that were significantly better than that of glibenclamide on days 4 to 7. The n-hexane and ethylacetate fractions of the extract, both at 200 mg/kg were the most active with comparable activity to glibenclamide at all time points. The molecular docking studies identified isorhoifolin as the best binder against alpha amylase with binding energy (−9.1 kcal/mol), alpha glucosidase (−9.4 kcal/mol), sodium-glucose cotransporter-2 (−9.5 kcal/mol), peroxisome proliferator activated receptor gamma (−10.3 kcal/mol), 11β- Hydroxysteroid dehydrogenase (−10.8 kcal/mol), and dipeptidyl peptidase IV (−9.4 kcal/mol). The results of the antidiabetic study of P nigrescence fruit extract justified its usage in ethnomedicne in diabetes management.

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“…In addition to modern medicine, traditional medicine has been practiced for a long time, and continues to play a significant role as an alternative medicine [17]. Mostly in underdeveloped nations, plant-based traditional systems, according to WHO, are still the primary source of nutrition for roughly 75-80% of the world's population [18]. Numerous patients with T2DM have benefited from functional foods such as turmeric, fenugreek, and olive leaf extract, to lower their blood sugar levels [19].…”

Section: Introductionmentioning

confidence: 99%

Therapeutic Efficacy of Natural Product ‘C-Phycocyanin’ in Alleviating Streptozotocin-Induced Diabetes via the Inhibition of Glycation Reaction in Rats

Husain

Alouffi

Khanam

et al. 2022

IJMS

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Diabetes is a long-term metabolic disorder characterized by persistently elevated blood sugar levels. Chronic hyperglycemia enhances glucose–protein interactions, leading to the formation of advanced glycation end products (AGEs), which form irreversible cross-links with a wide variety of macromolecules, and accumulate rapidly in the body tissues. Thus, the objective of this study was to assess the therapeutic properties of C-phycocyanin (C-PC) obtained from Plectonema species against oxidative stress, glycation, and type 2 diabetes mellitus (T2DM) in a streptozotocin (STZ)-induced diabetic Wistar rat. Forty-five days of C-PC administration decreased levels of triglycerides (TGs), blood glucose, glycosylated hemoglobin, (HbA1c), total cholesterol (TC), low-density lipoprotein cholesterol (LDL-C), liver and kidney function indices, and raised body weight in diabetic rats. C-PC suppressed biochemical glycation markers, as well as serum carboxymethyllysine (CML) and fluorescent AGEs. Additionally, C-PC maintained the redox state by lowering lipid peroxidation and protein-bound carbonyl content (CC), enhancing the activity of high-density lipoprotein cholesterol (HDL-C) and renal antioxidant enzymes, and preserving retinal and renal histopathological characteristics. Thus, we infer that C-PC possesses antidiabetic and antiglycation effects in diabetic rats. C-PC may also act as an antidiabetic and antiglycation agent in vivo that may reduce the risk of secondary diabetic complications.

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Novel Antidiabetic Molecules from the Medicinal Plants of Western Ghats of India, Identified Through Wide-Spectrumin SilicoAnalyses

Cited by 8 publications

References 30 publications

Computational Assessment of Xanthones from African Medicinal Plants as Aldose Reductase Inhibitors

Computational Assessment of Xanthones from African Medicinal Plants as Aldose Reductase Inhibitors

Evaluation of the Antidiabetic Activities of the Fruit of Parquetina nigrescens (Afzel.) Bullock and In Silico Identification of Its Antidiabetic Agent

Therapeutic Efficacy of Natural Product ‘C-Phycocyanin’ in Alleviating Streptozotocin-Induced Diabetes via the Inhibition of Glycation Reaction in Rats

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