scholarly journals SKRINING IN SILICO POTENSI SENYAWA ALLICIN DARI ALLIUM SATIVUM SEBAGAI ANTIPLASMODIUM

2015 ◽  
Vol 17 (2) ◽  
pp. 175-184
Author(s):  
Fatmawaty Fatmawaty ◽  
Muhammad Hanafi ◽  
Rosmalena Rosmalena ◽  
Vivitri Dewi Prasasty
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
In Silico ◽  
Allium Sativum ◽  
Specific Interaction ◽  
Docking Analysis ◽  
Drug Candidates ◽  
In Silico Identification ◽  
Activity Mechanism

Allicin compound (2-propene-1- sulphinothioat acid S-2-propenyl ester) is known to have potential as antiplasmodium in vitro. However, the inhibitory activity mechanism of Allicin to plasmodium is still unknown. In this research, we determined the inhibitory activity of Allicin in silico. Identification of physicochemical properties of Allicin compound and two Allicin derivatives, Alc1, Alc2 and Ac2Alc3 were also conducted.. Furthermore, analysis of drug-likeness and adsorption-distribution-metabolism-excretion (ADME) were carried out on the Allicin compound and its derivatives to find the potential of these compounds as drug candidates. In determining the specific interaction, we utilized molecular docking analysis between Allicin and its derivatives against a protein target Cysteine Protease (SP). Molecular  docking results showed that Allicin derivative, Alc2 (S-prop-2-en-1-yl 3-methylbut-2-ene-1-sulfinothioate, C10H18OS2) has better potential as inhibitors than Allicin, based on the lower bond energies and the inhibition constants, thus Alc2 can be used as an antiplasmodium agent candidate.Keywords: Allicin, Allicin derivatives, drug likeness, ADME, molecular docking

scholarly journals Chemical Profile, Antioxidant and Alpha-Amylase Inhibitory Activity of Leaves Extracts of Annona muricata: A Combined In vitro and In silico Study

2021 ◽  
Vol 11 (2) ◽  
pp. 3470-3479
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
In Silico ◽  
Molecular Mechanisms ◽  
Hydrophobic Interactions ◽  
In Silico Analysis ◽  
Gas Chromatography Mass Spectrometry ◽  
Annona Muricata ◽  
Butanol Extract

Leaves of Annona muricata are commonly used for treating diabetes. This study was conducted to investigate the molecular mechanisms involved in the antidiabetic properties of leaves of Annona muricata. Leaves of Annona muricata were extracted separately with H2O, hydromethanol (50% methanol), methanol, ethylacetate, and n-butanol. Chemical characterization of the extracts was performed by spectrophotometry and Gas chromatography-Mass Spectrometry (GC-MS) techniques. Biological activity was determined by α-amylase inhibition assays and molecular docking. The hydromethanol extract had a total phenolics concentration of 117.00±0.59 µg GAE/mg extract whereas; flavonoids were most abundant in the n-butanol extract accounting for 29.34±8.87 µg QE/mg extract. The n-butanol extract had the best FRAP value of 41.17±0.57 Vit C eqv mM, which was significantly higher than the value of the vitamin C reference. Estimated IC50 for all the extracts did not differ significantly but was significantly higher than the reference compound quercetin. All extracts inhibited α-amylase in vitro albeit significantly lower than acarbose. The hydromethanol extract had the highest inhibitory activity (53.31 ± 0.33%). Furthermore, chemical profiling of the hydromethanol extract revealed the presence of a variety of bioactive compounds. In silico analysis by molecular docking of the compounds identified by GC-MS on α-amylase revealed that the compounds had robust molecular interactions orchestrated by H-bonding and hydrophobic interactions. From the results, it can be concluded that extracts of Annona muricata possess antioxidant phytochemicals that inhibit α-amylase. Therefore, the results justify the use of the plant for the treatment of diabetes.

scholarly journals Utilization Of Nano Ethanolic Extract Combination Chamber Bitter (Phyllanthus Niruri L.) And Garlic (Allium Sativum L.) As A Natural Immunomodulator In Nanoherbal Development, In Silico And In Vitro Study

2017 ◽  
Vol 2 (02) ◽  
pp. 110
Author(s):  
Kadek Hendra Darmawan
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Allium Sativum ◽  
In Vitro Study ◽  
Ethanolic Extract ◽  
Phagocytic Index ◽  
Phyllanthus Niruri ◽  
The Right ◽  
Phagocytosis Activity

The Filantin compounds in chamber bitter (<em>Phyllanthus niruri</em> L.) and lectin in garlic (<em>Allium sativum</em> L.) was proven as immunomudulatory agents through interaction with <em>Toll-Like Reseptors</em> (TLR) which have role in innate immune responds. Immunomodulators drug available on the market still have many shortcomings such as the low potential. Drug developing by nanotechnology is the right solution to increase the potential of the drug by increasing the absorption and minimize the dose. This research aimed to know the interaction of filantin and lectin with TLR2-TLR1 receptors through <em>molecular docking</em> and produce the nanoemulsion combination of chamber bitter and garlic ethanolic extracts that have phagocytosis activity. <em>In silico </em>assay through <em>molecular docking</em> showed that filantin has affinity for binding to TLR2-TLR1, docking score of lectin (-33,5389) was lower than the filantin (-31.5112). That means lectin has higher affinity for binding to TLR2-TLR1. Nanoemulsion was formulated by SNEDDS methods with composition of co-surfactant: surfactant: oil is 1: 5,25: 1. The nanoemulsion stable at 0,414% (w/v). <em>In vitro</em> assay of phagocytic index (5,03) and ratio (95%) showed that the formulation with nanoemulsion of the combination has higher phagocyte index and ratio than the formulation without nanoemulsion or even the positive controls.

scholarly journals Augmented Cell Signaling by Betanin insights Cancer Cell Remodeling: A Molecular Docking and Experimental Approach

2021 ◽  
Vol 12 (3) ◽  
pp. 3161-3172
Keyword(s):  
Cell Cycle ◽  
Molecular Docking ◽  
Cancer Cell ◽  
In Silico ◽  
Topoisomerase I ◽  
Caspase 3 ◽  
Dependent Manner ◽  
Dna Topoisomerase ◽  
Docking Analysis

Molecular docking analysis has shown to be an important tool for systematically harnessing natural pigment betanin's structural diversity. Natural betanin pigment was used to investigate its anticancer efficacy by in vitro cytotoxicity and cell cycle analysis in A549 lung cancer cell line. Furthermore, docking analysis was used to determine the promising molecular targets for the betanin using different receptor proteins and enzymes responsible for DNA replication (DNA topoisomerases I and II), cell cycle (CDK-6), and in silico apoptotic markers (Bcl-2 and caspase-3) using Glide Schrodinger. In vitro analysis revealed that betanin exerts cytotoxic effects in a cancer cell by inducing apoptosis in a dose-dependent manner with an IC50 value of 17 µM. Furthermore, the cell cycle arrest in response to betanin treatment was strongly observed in flow cytometry analysis. The in silico docking results revealed that betanin exhibited splendid interaction with high affinity against the CDK-6, Bcl-2, and caspase-3 with superior docking scores. Betanin was best docked with DNA topoisomerase II than DNA topoisomerase I. Overall, our report provides scientific evidence that betanin is a novel drug moiety with anticancer property attributes that might be developed and formulated as drug candidate/lead compounds for cancer chemotherapy.

scholarly journals Identification of bioactive compounds by GC-MS and α-amylase and α-glucosidase inhibitory activity of Rauvolfia tetraphylla L. and Oroxylum indicum (L.) Kurz: an in vitro and in silico approach

2020 ◽  
Vol 6 (1) ◽  
Author(s):  
Ananta Swargiary ◽  
Manita Daimari
Keyword(s):  
Heavy Metal ◽  
Molecular Docking ◽  
Bioactive Compounds ◽  
Inhibitory Activity ◽  
In Silico ◽  
Metal Content ◽  
Leaf Extract ◽  
Oroxylum Indicum ◽  
Rauvolfia Tetraphylla

Abstract Background The practice of ethnomedicine remains to be the primary source of healthcare in many parts of the world, especially among the tribal communities. However, there is a lack of scientific outlook and investigation to authenticate and validate their medicinal values. Objective The present study investigated the trace and heavy metal content, bioactive compounds, α-amylase, and α-glucosidase inhibitory activity of Rauvolfia tetraphylla and Oroxylum indicum using in vitro and in silico methods. Methods Trace and heavy metal content of Rauvolfia tetraphylla and Oroxylum indicum were detected using Atomic Absorption Spectroscopy. Bioactive compounds were analyzed and identified by the GC-MS technique. α-Amylase and α-glucosidase inhibitory activity of the plants were studied using the spectrophotometric method using UV/VIS-Spectrophotometer. In silico molecular docking was carried out in AutoDock vina and the structures visualized using PyMol and Biovia Discovery Studio software. Statistical and graphical representations were performed using Excel and OriginPro. Results The trace and heavy metallic content such as Zn, Ni, Pb, Cr, Cu, and Mn were reported from both the plant. No Cd was detected in both the plants. GC-MS analysis revealed four major compounds in R. tetraphylla and seven in O. indicum. Biochemical studies showed that the leaf extract of O. indicum posses the strongest α-amylase and α-glucosidase inhibitory activity. R. tetraphylla showed weaker enzyme inhibition. Molecular docking study revealed that three compounds from O. indicum (O2, O3, and O6) and two from R. tetraphylla (R1 and R2) showed strong binding affinity to α-amylase and α-glucosidase. However, leaf extract of O. indicum showed better binding affinity with the enzymes compared to R. tetraphylla. Conclusion Inhibition of α-amylase and α-glucosidase in an important strategy of diabetes control. The present study revealed the in vitro α-amylase and α-glucosidase inhibitory activity of Rauvolfia tetraphylla and Oroxylum indicum. In conclusion, the study identified that the leaf extract of O. indicum as a potential inhibitor of glucose metabolizing enzymes and could be a source of antidiabetic agents.

In-Vitro and In-Silico Alpha Glucucosidase Inhibitory activity of Oroxylum indicum

2021 ◽  
pp. 119-125
Author(s):  
Gejalakshmi S. ◽  
Harikrishnan N. ◽  
Anas S. Mohameid
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
In Silico ◽  
Docking Study ◽  
Alpha Amylase ◽  
Scavenging Activity ◽  
Molecular Docking Study ◽  
Ic50 Value ◽  
Alpha Glucosidase

Background: Diabetes mellitus is a metabolic condition characterized by elevated blood glucose levels in the bloodstream. It occurs due to the inadequate amount of insulin secreted in the body or resistance of insulin receptors. Objective: In the present study, for its effect on alpha-amylase and alpha-glucosidase enzymes, Oroxylum indicuma flavone glycoside was assessed using in-vitro assays by removing the respective enzymes from whole wheat and barley in conjunction with in-silico analysis. Method: in-vitro alpha amylase inhibitory activity and in-vitro alpha glucosidase inhibitory activity was performed using acarbose as a standard drug. The molecular docking study was performed using Schrodinger (Maestro V 11.5) software. The parameters glide score, Lipinski rule for drug likeliness, bioactive scoring and ADME properties were assessed in the docking study. In addition, baicalein's antioxidant function was assessed using DPPH assay, nitric oxide scavenging activity. The cytotoxicity of Oroxylum indicumwas evaluated using the Brine shrimp lethality assay. Results: The alpha-amylase assay performed showed IC50 value of 48.40 µg/ml for Oroxylum indicumwhereas alpha-glucosidase assay showed an IC50 value of 16.03 µg/ml. Oroxylum indicumshows the glide score of-5.565 with 5EOF and glide score of -5.339 with 5NN8 in the molecular docking study. The highest percentage of DPPH radical scavenging activity and nitrous oxide scavenging activity were found to be.27% at160 µg/ml and 50.02% at the concentrations of 160 µg/ml respectively. Conclusion: Based on further in vivo and clinical trials, Oroxylum indicummay be used for the management of hyperglycaemia.

Evaluation of Phytopolyphenols for their gp120-CD4 Binding Inhibitory Properties by In Silico Molecular Modelling & In Vitro Cell Line Studies

2019 ◽  
Vol 17 (2) ◽  
pp. 102-113 ◽  
Author(s):  
Amit Mirani ◽  
Harish Kundaikar ◽  
Shilpa Velhal ◽  
Vainav Patel ◽  
Atmaram Bandivdekar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Gallic Acid ◽  
Cell Line ◽  
Ellagic Acid ◽  
Inhibitory Activity ◽  
In Silico ◽  
Early Stage ◽  
Binding Mode ◽  
Hiv 1

Background:Lack of effective early-stage HIV-1 inhibitor instigated the need for screening of novel gp120-CD4 binding inhibitor. Polyphenols, a secondary metabolite derived from natural sources are reported to have broad spectrum HIV-1 inhibitory activity. However, the gp120-CD4 binding inhibitory activity of polyphenols has not been analysed in silico yet.Objectives:To establish the usage of phytopolyphenols (Theaflavin, Epigallocatechin (EGCG), Ellagic acid and Gallic acid) as early stage HIV-1 inhibitor by investigating their binding mode in reported homology of gp120-CD4 receptor complex using in silico screening studies and in vitro cell line studies.Methods:The in silico molecular docking and molecular simulation studies were performed using Schrödinger 2013-2 suite installed on Fujitsu Celsius Workstation. The in vitro cell line studies were performed in the TZM-bl cell line using MTT assay and β-galactosidase assay.Results:The results of molecular docking indicated that Theaflavin and EGCG exhibited high XP dock score with binding pose exhibiting Van der Waals interaction and hydrophobic interaction at the deeper site in the Phe43 cavity with Asp368 and Trp427. Both Theaflavin and EGCG form a stable complex with the prepared HIV-1 receptor and their binding mode interaction is within the vicinity 4 Å. Further, in vitro cell line studies also confirmed that Theaflavin (SI = 252) and EGCG (SI = 138) exert better HIV-1 inhibitory activity as compared to Ellagic acid (SI = 30) and Gallic acid (SI = 34).Conclusions:The results elucidate a possible binding mode of phytopolyphenols, which pinpoints their plausible mechanism and directs their usage as early stage HIV-1 inhibitor.

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