Phytochemicals from Amberboa ramosa as potential DPP-IV inhibitors for the management of Type-II diabetes mellitus: Inferences from in-silico investigations

Paul, Rakesh Kumar; Ahmad, Iqrar; Patel, Harun; Kumar, Vipin; Raza, Kaisar

doi:10.1016/j.molstruc.2022.134045

Cited by 40 publications

(11 citation statements)

References 35 publications

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“…The RMSF value is another indicator that can characterise the conformational flexibility of the protein and fluctuations throughout the simulation of individual amino acid residues (Hashemi‐Shahraki et al ., 2023). Lower RMSF values indicate lower flexibility and better stability of amino acid residues (Paul et al ., 2023). The RMSF values of amino acid residues in the active pockets of α‐amylase and α‐glucosidase had no significant changes (Fig.…”

Section: Resultsmentioning

confidence: 99%

Exploring antioxidant activities and inhibitory effects against α‐amylase and α‐glucosidase of Elaeocarpus braceanus fruits: insights into mechanisms by molecular docking and molecular dynamics

Li,

Zhang,

Liu

et al. 2023

Int J of Food Sci Tech

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SummaryThe present work investigated the antioxidant activity and inhibitory effects towards α‐amylase and α‐glucosidase of phenolic compounds in Elaeocarpus braceanus fruits and clarified their possible mechanisms based on molecular docking and dynamic analysis. A total of 12 phenolic compounds were identified and quantified in the extracts of E. braceanus fruits using UHPLC‐ESI‐HRMS/MS. The TPC and TFC were 229.18 ± 5.76 mg GAE/g and 144.85 ± 1.17 mg RE/g, respectively. In vitro analyses, E. braceanus fruits extracts exhibited good antioxidant activities and demonstrated strong inhibitory effects towards α‐amylase and α‐glucosidase. Molecular docking and molecular dynamics results showed that quercetin and myricetin can stably form hydrogen bonds and van der Waals forces with the active amino acid residues of α‐amylase and α‐glucosidase, and thereby inhibiting their enzymatic activities. The findings might provide a good potential natural resource for improving oxidative stress damage and controlling blood glucose in diabetes.

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Section: Resultsmentioning

confidence: 99%

Exploring antioxidant activities and inhibitory effects against α‐amylase and α‐glucosidase of Elaeocarpus braceanus fruits: insights into mechanisms by molecular docking and molecular dynamics

Li,

Zhang,

Liu

et al. 2023

Int J of Food Sci Tech

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“…It implies that higher RMSF values represent higher residue flexibility, whereas lower RMSF values reflect less residue flexibility and better system stability. If the residues in the active site and main chain fluctuated slightly, it indicated that the conformational change was minimal, implying that the reported lead compound was firmly bound within the cavity of the target protein binding pocket [ 114 , 115 ]. In addition, it was observed that the phyto-compound hyperoside interacted with 31 amino acids of the TyrRS protein during the simulation period, which was highlighted by the green vertical bar.…”

Section: Discussionmentioning

confidence: 99%

Phytochemical Analysis, Antioxidant, and Antimicrobial Activities of Ducrosia flabellifolia: A Combined Experimental and Computational Approaches

Snoussi

Ahmad²,

Aljohani³

et al. 2022

Antioxidants

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Ducrosia flabellifolia Boiss. is a rare desert plant known to be a promising source of bioactive compounds. In this paper, we report for the first time the phytochemical composition and biological activities of D. flabellifolia hydroalcoholic extract by using liquid chromatography–electrospray tandem mass spectrometry (ESI-MS/MS) technique. The results obtained showed the richness of the tested extract in phenols, tannins, and flavonoids. Twenty-three phytoconstituents were identified, represented mainly by chlorogenic acid, followed by ferulic acid, caffeic acid, and sinapic acid. The tested hydroalcoholic extract was able to inhibit the growth of all tested bacteria and yeast on agar Petri dishes at 3 mg/disc with mean growth inhibition zone ranging from 8.00 ± 0.00 mm for Enterococcus cloacae (E. cloacae) to 36.33 ± 0.58 mm for Staphylococcus epidermidis. Minimal inhibitory concentration ranged from 12.5 mg/mL to 200 mg/mL and the hydroalcoholic extract from D. flabellifolia exhibited a bacteriostatic and fungistatic character. In addition, D. flabellifolia hydroalcoholic extract possessed a good ability to scavenge different free radicals as compared to standard molecules. Molecular docking studies on the identified phyto-compounds in bacterial, fungal, and human peroxiredoxin 5 receptors were performed to corroborate the in vitro results, which revealed good binding profiles on the examined protein targets. A standard atomistic 100 ns dynamic simulation investigation was used to further evaluate the interaction stability of the promising phytocompounds, and the results showed conformational stability in the binding cavity. The obtained results highlighted the medicinal use of D. flabellifolia as source of bioactive compounds, as antioxidant, antibacterial, and antifungal agent.

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“…The degree of fluctuation in RMSD is inversely proportional to the stability of a complex-the lesser the variation, the greater the stability. [52,53] All trajectories were significantly equilibrated throughout the simulation phase. Figure 11 shows the RMSD of synthesized compound 4a and standard SB203580, and it was observed that the complex was stable for the simulation period.…”

Section: Glide Energymentioning

confidence: 99%

Design, synthesis, biological evaluation, and in silico studies of quinoxaline derivatives as potent p38α MAPK inhibitors

Anjali,

Kamboj,

Alam

et al. 2023

Archiv der Pharmazie

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A new series of quinoxaline derivatives possessing the hydrazone moiety were designed, synthesized, and screened for in‐vitro anti‐inflammatory activity by the bovine serum albumin (BSA) denaturation technique, and for antioxidant activity, by the (2,2′‐diphenyl‐1‐picrylhydrazyl (DPPH) radical scavenging assay. The synthesized compounds were also tested for p38α mitogen‐activated protein (MAP) kinase inhibition. The in‐vivo anti‐inflammatory activity was assessed by the carrageenan‐induced rat paw edema inhibition method. All the compounds (4a–n) exhibited moderate to high in‐vitro anti‐inflammatory activity. Compound 4a displayed the highest inhibitory activity in the BSA assay (83.42%) in comparison to the standard drug diclofenac sodium (82.90%), while 4d exhibited comparable activity (81.87%). The DPPH assay revealed that compounds 4a and 4d have free radical scavenging potential (74.70% and 74.34%, respectively) comparable to the standard butylated hydroxyanisole (74.09%). Furthermore, the p38α MAP kinase inhibition assay demonstrated that compound 4a is highly selective against p38α MAP kinase (IC50 = 0.042) in comparison to the standard SB203580 (IC50 = 0.044). The five most active compounds (4a–4d and 4f) with good in‐vitro profiles were selected for in‐vivo anti‐inflammatory studies. Compounds 4a and 4d were found to display the highest activity (83.61% and 82.92% inhibition, respectively) in comparison to the standard drug diclofenac sodium (82.65% inhibition). These compounds (4a and 4d) also exhibited better ulcerogenic and lipid peroxidation profiles than diclofenac sodium. The molecular docking and molecular dynamics simulation studies were also performed and found to be in agreement with the p38α MAP kinase inhibitory activity.

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Phytochemicals from Amberboa ramosa as potential DPP-IV inhibitors for the management of Type-II diabetes mellitus: Inferences from in-silico investigations

Cited by 40 publications

References 35 publications

Exploring antioxidant activities and inhibitory effects against α‐amylase and α‐glucosidase of Elaeocarpus braceanus fruits: insights into mechanisms by molecular docking and molecular dynamics

Exploring antioxidant activities and inhibitory effects against α‐amylase and α‐glucosidase of Elaeocarpus braceanus fruits: insights into mechanisms by molecular docking and molecular dynamics

Phytochemical Analysis, Antioxidant, and Antimicrobial Activities of Ducrosia flabellifolia: A Combined Experimental and Computational Approaches

Design, synthesis, biological evaluation, and in silico studies of quinoxaline derivatives as potent p38α MAPK inhibitors

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