An insect acetylcholinesterase biosensor utilizing WO3/g-C3N4 nanocomposite modified pencil graphite electrode for phosmet detection in stored grains

Bilal, Sehrish; Hassan, Maryam; Rehman, Muhammad Fayyaz ur; Nasir, Muhammad; Sami, Amtul Jamil; Hayat, Akhtar

doi:10.1016/j.foodchem.2020.128894

Cited by 72 publications

(32 citation statements)

References 26 publications

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“…Crystal structure for HSA was obtained from Protein Data Bank with PDB code 1AO6. YASARA (Yet Another Scientific Artificial Reality Application) Structure version 20.1.18 [43] was used for molecular docking using Genetic algorithm and AMBER03 force field as described elsewhere [44] . PyMol and LIGPLOT were used to map the protein‐ligand interactions.…”

Section: Methodsmentioning

confidence: 99%

Synthesis and in Silico Docking Studies of Ethyl 2‐(2‐Arylidene‐1‐alkylhydrazinyl)thiazole‐4‐carboxylates as Antiglycating Agents

Haroon

Shahzadi

Khalid

et al. 2022

Chemistry & Biodiversity

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Ethyl 2-(2-arylidene-1-alkylhydrazinyl)thiazole-4-carboxylates (1a -k) were synthesized by alkylation on HN-of ethyl 2-(2-arylidenehydrazinyl)thiazole-4-carboxylates. The proposed structures (1a -k) are corroborated by spectro-analytical techniques like UV, FT-IR, 1 H-, 13 C-NMR and HR-MS. All synthesized compounds were screened for their antiglycation and antioxidant assays. The in vitro antiglycation results revealed promising activity of compounds 1a, 1b, 1d, 1e, 1f, 1g, 1j and 1k with IC 50 values 0.0004 � 1.097-17.22 � 0.538 μM when compared to standard, aminoguanidine (IC 50 = 25.50 � 0.337 μM). Among all tested compounds 1j and 1k are the best antiglycating agents with IC 50 values 1.848 � 0.646 and 0.0004 � 1.097 μM, respectively. The in-silico studies also agree with these results where binding energy for 1j and 1k was found to be À 9.25 and À 8.42 kcal/mol with calculated dissociation constants of 0.16 and 0.67 μM, respectively. The antiglycation results demonstrate the application of these compounds in reducing diabetic complications.

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Section: Methodsmentioning

confidence: 99%

Synthesis and in Silico Docking Studies of Ethyl 2‐(2‐Arylidene‐1‐alkylhydrazinyl)thiazole‐4‐carboxylates as Antiglycating Agents

Haroon

Shahzadi

Khalid

et al. 2022

Chemistry & Biodiversity

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“…The ligand-protein interactions and binding energies were calculated by applying a virtual screening module in YASARA software version 20.7.4 [ 106 ] that uses a modified AutoDock-Lamarckian Genetic Algorithm. The parameters used for the virtual screening and molecular docking have been described earlier [ 107 ], where AMBER03-FF was used with a hundred global docking runs and by keeping the random seed value of 1000. AutoDock local search (LGA-LS) was also used for selected top five ligands to reassure best binding and energy minimization.…”

Section: Methodsmentioning

confidence: 99%

Effectiveness of Natural Antioxidants against SARS-CoV-2? Insights from the In-Silico World

et al. 2021

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The SARS CoV-2 pandemic has affected millions of people around the globe. Despite many efforts to find some effective medicines against SARS CoV-2, no established therapeutics are available yet. The use of phytochemicals as antiviral agents provides hope against the proliferation of SARS-CoV-2. Several natural compounds were analyzed by virtual screening against six SARS CoV-2 protein targets using molecular docking simulations in the present study. More than a hundred plant-derived secondary metabolites have been docked, including alkaloids, flavonoids, coumarins, and steroids. SARS CoV-2 protein targets include Main protease (MPro), Papain-like protease (PLpro), RNA-dependent RNA polymerase (RdRp), Spike glycoprotein (S), Helicase (Nsp13), and E-Channel protein. Phytochemicals were evaluated by molecular docking, and MD simulations were performed using the YASARA structure using a modified genetic algorithm and AMBER03 force field. Binding energies and dissociation constants allowed the identification of potentially active compounds. Ligand-protein interactions provide an insight into the mechanism and potential of identified compounds. Glycyrrhizin and its metabolite 18-β-glycyrrhetinic acid have shown a strong binding affinity for MPro, helicase, RdRp, spike, and E-channel proteins, while a flavonoid Baicalin also strongly binds against PLpro and RdRp. The use of identified phytochemicals may help to speed up the drug development and provide natural protection against SARS-CoV-2.

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“…The X-ray crystal structure of the target mammalian’s SD5ARII with a resolution of 2.8 Å was retrieved from Protein Data Bank (PDB ID: 7BW1). After docking, the binding energies (BEs) were noted, and the lowest values were chosen to view the interactions in PyMol ( Bhaskara Rao et al, 2014 ; Hassan et al, 2020 ; Bilal et al, 2021 ; Rehman et al, 2021 ).…”

Section: Methodsmentioning

confidence: 99%

Ficus benghalensis as Potential Inhibitor of 5α-Reductase for Hair Growth Promotion: In Vitro, In Silico, and In Vivo Evaluation

et al. 2021

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The screening of hair follicles, dermal papilla cells, and keratinocytes through in vitro, in vivo, and histology has previously been reported to combat alopecia. Ficus benghalensis has been used conventionally to cure skin and hair disorders, although its effect on 5α-reductase II is still unknown. Currently, we aim to analyze the phytotherapeutic impact of F. benghalensis leaf extracts (FBLEs) for promoting hair growth in rabbits along with in vitro inhibition of the steroid isozyme 5α-reductase II. The inhibition of 5α-reductase II by FBLEs was assessed by RP-HPLC, using the NADPH cofactor as the reaction initiator and Minoxin (5%) as a positive control. In silico studies were performed using AutoDock Vina to visualize the interaction between 5α-reductase II and the reported phytoconstituents present in FBLEs. Hair growth in female albino rabbits was investigated by applying an oral dose of the FBLE formulation and control drug to the skin once a day. The skin tissues were examined by histology to see hair follicles. Further, FAAS, FTIR, and antioxidants were performed to check the trace elements and secondary metabolites in the FBLEs. The results of RP-HPLC and the binding energies showed that FBLEs reduced the catalytic activity of 5α-reductase II and improved cell proliferation in rabbits. The statistical analysis (p < 0.05 or 0.01) and percentage inhibition (>70%) suggested that hydroalcoholic FBLE has more potential in increasing hair growth by elongating hair follicle’s anagen phase. FAAS, FTIR, and antioxidant experiments revealed sufficient concentrations of Zn, Cu, K, and Fe, together with the presence of polyphenols and scavenging activity in FBLE. Overall, we found that FBLEs are potent in stimulating hair follicle maturation by reducing the 5α-reductase II action, so they may serve as a principal choice in de novo drug designing to treat hair loss.

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An insect acetylcholinesterase biosensor utilizing WO3/g-C3N4 nanocomposite modified pencil graphite electrode for phosmet detection in stored grains

Cited by 72 publications

References 26 publications

Synthesis and in Silico Docking Studies of Ethyl 2‐(2‐Arylidene‐1‐alkylhydrazinyl)thiazole‐4‐carboxylates as Antiglycating Agents

Synthesis and in Silico Docking Studies of Ethyl 2‐(2‐Arylidene‐1‐alkylhydrazinyl)thiazole‐4‐carboxylates as Antiglycating Agents

Effectiveness of Natural Antioxidants against SARS-CoV-2? Insights from the In-Silico World

Ficus benghalensis as Potential Inhibitor of 5α-Reductase for Hair Growth Promotion: In Vitro, In Silico, and In Vivo Evaluation

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