scholarly journals Thrombolytic Activity, Drug Likeness Property and ADME/T Analysis of Isolated Phytochemicals from Ginger (<i>Zingiber officinale</i>) Using <i>In Silico</i> Approaches

2019 ◽  
Vol 08 (03) ◽  
pp. 29-43 ◽  
Author(s):  
Sohana Hossain ◽  
Bishajit Sarkar ◽  
Md. Nazmul Islam Prottoy ◽  
Yusha Araf ◽  
Masuma Afrin Taniya ◽  
...  
Keyword(s):  
In Silico ◽  
Zingiber Officinale ◽  
Thrombolytic Activity

scholarly journals Inhibition of HMG-CoA Reductase Activity from Active Compounds of Ginger (Zingiber officinale): In-Silico Study

2021 ◽  
Vol 1 (1) ◽  
pp. 32-38
Author(s):  
Rosario Trijuliamos Manalu ◽  
Imelia Omega Meheda ◽  
Cintya Octaviani
Keyword(s):  
In Silico ◽  
Cholesterol Metabolism ◽  
Raw Materials ◽  
Reductase Activity ◽  
Zingiber Officinale ◽  
Active Compounds ◽  
Hmg Coa Reductase ◽  
Conducting Research ◽  
Main Components ◽  
Coa Reductase

ABSTRAK   Koleterol merupakan salah satu dari lemak tubuh dalam asam lemak bebas dan ester, yang termasuk komponen utama selaput sel otak dan saraf. Namun, tidak jarang kolesterol menjadi penyebab penyakit terutama penyakit jantung yang terus meningkat setiap tahunnya di Indonesia. Sehingga perlu strategi pengobatan yang efektif dan aman dengan melakukan penelitian tanaman Indonesia sebagai upaya kemandirian bahan baku obat. Tujuan dari penelitian ini adalah untuk menentukan aktivitas penghambatan dari senyawa aktif tanaman Jahe pada HMG-KoA reduktase secara in-silico melalui penambatan molekul. Senyawa aktif yang digunakan dalam penelitian ini curcumin, capsaisin, gingerol, paradol, shogaol dilakukan docking molekuler menggunakan software PLANTS dengan tujuan untuk mengetahui score docking dan interaksi kelima senyawa terhadap enzim HMG-KoA reduktase yang berperan terhadap metabolism lemak/kolesterol. Senyawa pembanding yang digunakan adalah simvastatin dan atorvastatin yang merupakan obat lini pertama untuk pengobatan displipidemia. Hasil score docking menunjukkan bahwa kelima senyawa aktif yang digunakan sebagai ligan, menunjukkan score docking yang lebih rendah dibandingkan dengan ligan pembanding, sehingga kelima senyawa aktif ini mampu untuk menghambat biosintesis kolesterol atau kandidat obat baru pengganti simvastatin dan atorvastatin serta berpotensi sebagai dyslipidemia.   ABSTRACT Cholesterol is one of the body's fats in free fatty acids and esters, which are the main components of brain and nerve cell membranes. However, it is not uncommon for cholesterol to be the cause of disease, especially heart disease, which continues to increase every year in Indonesia. So it needs an effective and safe treatment strategy by conducting research on Indonesian plants as an effort to be independent of medicinal raw materials. The aim of this study was to determine the inhibitory activity of the active compound of Ginger plant on HMG-CoA reductase in-silico through molecular anchoring. The active compounds used in this study were curcumin, capsaicin, gingerol, paradol, shogaol. Molecular docking was carried out using PLANTS software with the aim of knowing the docking score and the interaction of the five compounds with the HMG-CoA reductase enzyme that plays a role in fat/cholesterol metabolism. Comparative compounds used are simvastatin and atorvastatin which are first-line drugs for the treatment of dysplipidemia.  

scholarly journals In silico and antithrombotic studies of 1,3,4-oxadiazoles derived from benzimidazole

2015 ◽  
Vol 11 (1) ◽  
pp. 67 ◽  
Author(s):  
B. Vishwanathan ◽  
B. M. Gurupadayya ◽  
K. Venkata Sairam
Keyword(s):  
In Silico ◽  
Factor Xa ◽  
Docking Studies ◽  
Negative Control ◽  
Clot Lysis ◽  
Drug Candidate ◽  
Thrombolytic Activity ◽  
Reference Drug ◽  
Oxadiazole Derivatives

<p class="Abstract">In the present study, a series of 1,3,4-oxadiazole derivatives (4a-4k) derived from benzimidazole were docked onto factor Xa (PDB: 1NFY) protein using SYBYLX 2.1. and also evaluated for <em>in vitro</em> clot lysis for thrombolytic activity. The synthesized molecules were also screened for in silico ADME studies. The molecular docking studies highlighted that the molecules showed high affinity towards 1NFY with higher docking score and the <em>in silico</em> ADME results were promising and indicated that the molecules holds great potential as a drug candidate. The thrombolytic evaluation was performed for decrease in solid clot weight by the clot lysis study at a concentration of 6.25, 12.5 and 25 µM strengths, respectively. The results of in vitro clot lysis for thrombolytic evaluation revealed that the tested compounds 4a-4k exhibited significant clot lysis with respect to negative control phosphate buffered saline and in comparison to the reference drug streptokinase (30,000 IU). Among all the tested compounds, compound 4j, 4d and 4g exhibited potent thrombolytic activity with EC<sub>50</sub> value of 16.2, 18.1 and 23.7 µM, respectively. The thrombolytic efficacy investigation highlights that the synthesized compound 4j could be considered for further clinical studies to ascertain its possible hit as thrombolytic agents.</p><p> </p>

Evaluation of the antioxidant and anti-arthritic potential of Zingiber officinale Rosc. by in vitro and in silico analysis

2020 ◽  
Vol 130 ◽  
pp. 45-53 ◽  
Author(s):  
Selvakumar Murugesan ◽  
Meenakshi R. Venkateswaran ◽  
Sasidharan Jayabal ◽  
Sureshkumar Periyasamy
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Zingiber Officinale ◽  
Silico Analysis

scholarly journals Compounds of Citrus medica and Zingiber officinale for COVID-19 inhibition: in silico evidence for cues from Ayurveda

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
M. Haridas ◽  
Vijith Sasidhar ◽  
Prajeesh Nath ◽  
J. Abhithaj ◽  
A. Sabu ◽  
...  
Keyword(s):  
In Silico ◽  
Active Sites ◽  
Protein S ◽  
Zingiber Officinale ◽  
Nasal Carriage ◽  
Docking Studies ◽  
Spike Protein ◽  
Viral Shedding ◽  
In Silico Studies ◽  
Citrus Medica

Abstract Background The nasal carriage of SARS-CoV-2 has been reported as the key factor transmitting COVID-19. Interventions that can reduce viral shedding from the nasopharynx could potentially mitigate the severity of the disease and its contagiousness. Herbal formulation of Citrus medica and Zingiber officinale is recommended in an Ayurvedic text as a nasal rinse in the management of contagious fevers. These herbs are also indicated in the management of respiratory illnesses and have been attributed with activity against pathogenic organisms in other texts. Molecular docking studies of the phytocompounds of C. medica and Z. officinale were done to find out whether these compounds could inhibit the receptor binding of SARS-CoV-2 spike protein (S protein) as well as the angiotensin-converting enzyme 2 (ACE-2), as evidenced from their docking into binding/active sites. Results The proteins of SARS-CoV-2, essential for its entry into human cells and highly expressed in the goblet and ciliated cells of nasal epithelium, play a significant role in contagiousness of the virus. Docking studies indicated that the specific compounds present in C. medica and Z. officinale have significant affinity in silico to spike protein of virus and ACE-2 receptor in the host. Conclusion In silico studies suggest that the phytochemical compounds in C. medica and Z. officinale may have good potential in reducing viral load and shedding of SARS-CoV-2 in the nasal passages. Further studies are recommended to test its efficacy in humans for mitigating the transmission of COVID-19.

scholarly journals Zingiber officinale: Ayurvedic Uses of the Plant and In Silico Binding Studies of Selected Phytochemicals With Mpro of SARS-CoV-2

2021 ◽  
Vol 16 (10) ◽  
pp. 1934578X2110317
Author(s):  
Rownak Jahan ◽  
Alok K. Paul ◽  
Tohmina A. Bondhon ◽  
Anamul Hasan ◽  
Khoshnur Jannat ◽  
...  
Keyword(s):  
Chlorogenic Acid ◽  
In Silico ◽  
Three Dimensional ◽  
Zingiber Officinale ◽  
Binding Energies ◽  
Binding Affinities ◽  
Binding Studies ◽  
High Binding ◽  
Main Protease ◽  
In Silico Studies

Among the large number of plants that are part of the Ayurvedic system of medicine in India and Bangladesh, Zingiber officinale Roscoe (Zingiberaceae), or ginger in English, holds a special place and is often referred to as “Mahaushadha” (great medicine) and “Vishvabhesaja” (worldwide or universal herb) to signify its special status. The plant and particularly its rhizomes are used both in the raw and dry form for the relief of a multitude of disorders. Since a number of these disorders occur in patients infected with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), it was of interest to perform in silico studies (molecular docking) to evaluate the binding affinities of a number of constituents of Zingiber officinale with the 3C-like protease or main protease (Mpro) of SARS-CoV-2, which plays an essential role in the cleavage of viral polyproteins and subsequent viral replication. Our studies indicated that 2 of the compounds present in ginger, namely, chlorogenic acid and hesperidin, had high binding affinities for Mpro with predicted binding energies of −7.5 and −8.3 kcal/mol. The two-dimensional and three-dimensional interactions also showed that, while chlorogenic acid interacts with one of the His41 amino acids of the catalytic dyad of Mpro, hesperidin interacts with the other amino acid Cys145, which can account for their predicted high binding energies and, therefore, possibly can inhibit Mpro activity. Taken together, our findings indicate that ginger, besides alleviating the symptoms induced by SARS-CoV-2, may also play a role in inhibiting the virus.

scholarly journals BIOCOMPUTATIONAL AND PHARMACOLOGICAL ANALYSIS OF PHYTOCHEMICALS FROM ZINGIBER OFFICINALE (GINGER), ALLIUM SATIVUM (GARLIC), AND MURRAYAKOENIGII (CURRY LEAF) IN CONTRAST TO TYPE 2-DIABETES

2021 ◽  
pp. 280-286
Author(s):  
RATUL BHOWMIK ◽  
SHUBHAM ROY ◽  
SOUNOK SENGUPTA ◽  
SAMEER SHARMA
Keyword(s):  
Type 2 Diabetes ◽  
Molecular Docking ◽  
Aldose Reductase ◽  
In Silico ◽  
Allium Sativum ◽  
In Silico Analysis ◽  
Zingiber Officinale ◽  
Data Bank ◽  
Dipeptidyl Peptidase

Objective: This study was aimed to analyze the inhibitory effect of the flavonoid class of phytochemicals present in ginger (Zingiber Officinale), garlic (Allium sativum), and curry leaf (Murrayakoenigii) against some receptors of type-2 diabetes such as human aldose reductase receptor, mitogen synthase kinase receptor, as well as dipeptidyl peptidase receptor by implementing several in silico analysis techniques. Methods: The 3D structures of the flavonoid class of phytochemicals of all the three plants were retrieved from the PubChem database in 3D SDF format and were converted to PDB format using PyMol software. These phytochemicals were subjected to in silico tools such as SwissADME,  Pre-ADMET, and iMODS web server. The PDB-IDs of the targeted receptors human aldose reductase, dipeptidyl peptidase-IV, and mitogen synthase kinase were retrieved from Protein Data Bank in PDB format. All these receptors were then prepared for docking procedure using Autodock Tools. Now, both the prepared proteins and ligands were subjected to docking analysis using Pyrex (AutodockVina). Results: Naringenin and kaempferol showed excellent docking results with the aldose reductase receptor. On the other hand, rutin showed the best docking score with dipeptidyl peptidase receptor-IV, whereas, epigallocatechin showed the best docking results with mitogen synthase kinase receptor. The ADME analysis showed that resveratrol had the best gastrointestinal absorption as well as high blood-brain barrier permeability. Conclusion: Overall, the molecular docking results when analyzed showed a good binding affinity with the targeted receptors of diabetes. The ADME analysis and molecular docking results of the phytochemicals concluded that these compounds can be used as a potential cure for treating diabetes.

scholarly journals Penapisan Virtual Senyawa–Senyawa dalam Famili Zingiberaeae sebagai Antiinflamasi Menggunakan Protokol EE_COX2_V.1.0

2017 ◽  
Vol 2 (2) ◽  
pp. 60-67
Author(s):  
Esti Mulatsari ◽  
Esti Mumpuni ◽  
Feriza Sandayu
Keyword(s):  
Virtual Screening ◽  
Binding Site ◽  
In Silico ◽  
Zingiber Officinale ◽  
Curcuma Xanthorrhiza ◽  
Cox 2

Berbagai penelitian tentang sifat-sifat anti-inflamasi dan anti-kanker dari berbagai senyawa dalam tanaman familia Zingiberaceae telah dilakukan baik secara in vivo maupun in vitro. Enzim yang diinduksi dan diekspresikan pada sel-sel inflamasi dan kanker dianggap sebagai target obat yang ideal untuk menghambat peradangan dan tumorgenesis, salah satunya adalah enzim siklooksigenase-2 (COX-2). Dalam penelitian ini telah dilakukan penapisan virtual senyawa dalam tanaman Kaemferia galanga, Curcuma domestica Val., Zingiber officinale dan Curcuma xanthorrhiza. Tujuan dari penelitian ini adalah untuk mengetahui aktivitas senyawa-senyawa tersebut sebagai penghambat enzim COX-2 secara in-silico. Penelitian ini menggunakan EE_COX2_V.1.0, protokol Structure Based Virtual Screening (SBVS) yang telah divalidasi oleh Mumpuni et al. 2014. Protokol EE_COX2_V.1.0 menggunakan berbagai aplikasi terintegrasi seperti SPORES, PLANTS, BkChem, OpenBabel dan PyMOL. Elusidasi moda ikatan dilakukan terhadap senyawa representatif aktif dan tidak aktif untuk melihat interaksi asam amino dalam binding site senyawa. Berdasarkan skor ChemPLP sebagai hasil dari simulasi docking yang dilakukan pada 27 senyawa, ada 3 senyawa yang berpotensi aktif dalam menghambat COX-2, senyawa tersebut antara lain 2-butil-3- (4-metoksifenil) -2- asam propenoat dengan 6 residu asam amino aktif, 6-shogaol dengan 10 residu asam amino aktif dan desmetoksikurkumin dengan 4 residu asam amino yang aktif.

scholarly journals Antioxidant and Anti-Inflammatory Effects of Zingiber officinale roscoe and Allium subhirsutum: In Silico, Biochemical and Histological Study

Foods ◽  
2021 ◽  
Vol 10 (6) ◽  
pp. 1383
Author(s):  
Nourhene Zammel ◽  
Mohd Saeed ◽  
Nouha Bouali ◽  
Salem Elkahoui ◽  
Jahoor M. Alam ◽  
...  
Keyword(s):  
Oxidative Stress ◽  
In Silico ◽  
Histological Study ◽  
Hematological Parameters ◽  
Docking Simulation ◽  
Zingiber Officinale ◽  
Markers Of Inflammation ◽  
Zingiber Officinale Roscoe ◽  
Anti Inflammatory

In this study, the antioxidant and anti-inflammatory effects of Zingiber officinale roscoe and Allium subhirsutum aqueous extracts were examined in a carrageenan-induced acute inflammation model. Some markers of inflammation such as hematological parameters, fibrinogen and C-reactive protein were measured. Variables reflecting oxidative stress included thiobarbituric acid reactive substances (TBARS), advanced oxidation of protein products (AOPP), superoxide dismutase (SOD), catalase (CAT), glutathione peroxidase (GPx) and glutathione were determined in both inflamed foci and erythrocytes. The in silico molecular docking simulation showed that the main components of Zingiber officinale roscoe and Allium subhirsutum bound to toll-like receptor 6 (TLR6) with high affinities. Moreover, histological examinations of paw edema were carried out. Both Zingiber officinale roscoe and Allium subhirsutum ameliorated the induced inflammation and oxidative stress status as outlined by anti-edematous, antioxidant and anti-inflammatory activities. Our investigation lends pharmacological support to the medical uses of these spices in the management of inflammatory disorders and oxidative damage. The results of the in silico assay satisfactory explain the in vivo effects as compared with indomethacin.

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