Anti-Inflammation Prediction of Orthosiphon Stamineus Extract Against Covid19 (In Silico Study)

2021 ◽  
Vol 8 (1) ◽  
pp. 14-18
Author(s):  
Mahdi Nazari V ◽  
Masoumeh Nazari ◽  
Soodabeh Arabani ◽  
Mansoureh NazariI V
Keyword(s):  
Active Site ◽  
In Silico ◽  
The Other ◽  
Active Compounds ◽  
Orthosiphon Stamineus ◽  
In Silico Study ◽  
Asian People ◽  
In Silico Molecular Docking ◽  
Anti Inflammation ◽  
Better Than

Orthosiphon stamineus Benth (OS) due to its anti-inflammation effect is one of the possible options to fight the outbreak of coronavirus disease in 2019 (COVID-19). In this article, we evaluate in silico (molecular docking) properties of active compounds available in OS which is generally consumed by south east asian people and compare its effect with remdesivir and favipiravir as positive compounds based on docking properties. The main active compounds were grouped based on their major roles in OS. The results demonstrated that most of the studied main compounds perform better than selected drugs in inhibition of the spike protein in COVID-19. According to the combined scores in binding affinity, the drug-likeness properties of the ligand, revealed to be the best possible covid19 inhibitor as compared to the other ligands. The analysis of active site also demonstrated that OS active compounds may have the therapeutic effect against COVID19.

scholarly journals In silico study of active compounds ADMET Profiling in Curcuma xanthorrhiza Roxb and Tamarindus indica as Tuberculosis Treatment

2018 ◽  
Vol 3 (3) ◽  
pp. 101-108 ◽  
Author(s):  
Sherry Aristyani ◽  
M. Irsyad Nur ◽  
Sri Widyarti ◽  
Sutiman B. Sumitro
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Blood Brain Barrier ◽  
In Silico ◽  
Tamarindus Indica ◽  
Active Compounds ◽  
Computational Tools ◽  
In Silico Study ◽  
Long Time ◽  
Curcuma Xanthorrhiza ◽  
Tuberculosis Therapy

Curcuma xanthorrhiza Roxb and Tamarindus indica L. have been used for a long time by Indonesia local societies as tuberculosis therapy. This study explores the active compounds of Curcuma xanthorrhiza Roxb and Tamarindus indica L that important for suppressing the survival of Mycobacterium tuberculosis and predicts the pharmacokinetics and toxicity of the compounds. stringApp of Cytoscape 3.6.0 was used for screening the compounds targeting mycobacteria proteins, then computational tools like SwissADME (http://swissadme.ch/) and admetSAR (http://lmmd.ecust.edu.cn/admetsar1/predict/) were applied for estimating absorption, distribution, metabolism, excretion, and toxicity (ADMET) of active compounds. The result has been shown that there were some active compounds could target proteins of Mycobacterium tuberculosis. According to the profiling result, these compounds had a various characteristic in gastrointestinal absorption, could pass the blood-brain barrier, and had drug-like properties. In toxicity term, the active compounds did not cause Ames toxicity.

In silico Molecular Docking and ADME Studies of 1,3,4-Thiadiazole Derivatives in Relation to in vitro PON1 Activity

2019 ◽  
Vol 15 (2) ◽  
pp. 136-144
Author(s):  
Belgin Sever ◽  
Kaan Kucukoglu ◽  
Hayrunnisa Nadaroglu ◽  
Mehlika Dilek Altıntop
Keyword(s):  
Molecular Docking ◽  
Active Site ◽  
In Silico ◽  
Oxidative Modification ◽  
Paraoxonase 1 ◽  
Therapeutic Effects ◽  
Acetophenone Derivatives ◽  
Thiadiazole Derivatives ◽  
In Silico Molecular Docking

Background: Paraoxonase 1 (PON1) is a paraoxonase, arylesterase and lactonase associated with protection of lipoproteins and cell membranes against oxidative modification. Objective: Based on antioxidative properties of PON1 and significance of 1,3,4-thiadiazoles in pharmaceutical chemistry, herein we aimed to evaluate the potentials of 1,3,4-thiadiazole derivatives as PON1 activators. Methods: 2-[[5-(2,4-Difluoro/dichlorophenylamino)-1,3,4-thiadiazol-2-yl]thio]acetophenone derivatives (1-18) were in vitro evaluated for their activator effects on PON1 which was purified using ammonium sulfate precipitation (60-80%) and DEAE-Sephadex anion exchange chromatography. Molecular docking studies were performed for the detection of affinities of all compounds to the active site of PON1. Moreover, Absorption, Distribution, Metabolism and Excretion (ADME) properties of all compounds were also in silico predicted. In silico molecular docking and ADME studies were carried out according to modules of Schrodinger’s Maestro molecular modeling package. Results: All compounds, particularly compounds 10, 13 and 17, were determined as promising PON1 activators and apart from compound 1, all of them were detected in the active site of PON1. Besides, ADME results indicated that all compounds were potential orally bioavailable drug-like molecules. Conclusion: PON1 activators, compounds 10, 13 and 17 stand out as potential drug candidates for further antioxidant studies and these compounds can be investigated for their therapeutic effects in many disorders such as atherosclerosis, diabetes mellitus, obesity, chronic liver inflammation and many more.

scholarly journals In silico study of lutein as anti-HER-2 receptors in breast cancer treatment

2021 ◽  
Vol 1 (1) ◽  
pp. 17
Author(s):  
Ni Ketut Nitya Cahyani ◽  
Wahyu Nadi Eka Putri ◽  
I Kadek Diva Dwivayana ◽  
Ni Putu Dinda Mirayanti ◽  
Ni Putu Linda Laksmiani
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Binding Energy ◽  
Cancer Progression ◽  
In Silico ◽  
Mechanism Of Inhibition ◽  
Docking Protocol ◽  
In Silico Study ◽  
Her 2 ◽  
In Silico Molecular Docking

Human Epidermal Receptor-2 (HER-2) overexpression is implicated in breast cancer progression; thus, HER-2 is widely used as the target of anticancer therapy. Lapatinib is a drug widely used to inhibit the HER-2 receptor and tyrosine kinase; however, it develops drug resistance. Lutein is promising to be developed as breast cancer therapy. This study aims to determine the mechanism of inhibition of HER-2 receptor overexpression by lutein in silico. Molecular docking was carried out by optimizing the lutein and lapatinib, preparing of protein target HER-2 (PDB ID 3PP0), validating of molecular docking protocol, and docking of lutein and lapatinib on HER-2. The study resulted in the binding energy of -12.37 kcal/mol, while the binding energy of the native ligand and lapatinib to HER-2 was -10.43 kcal/mol and -12.25 kcal/mol, respectively. The binding energy showed that lutein has potential as breast anticancer suggested from the stronger affinity to HER2.

scholarly journals In silico study of the active compounds in bitter melon (Momordica charantia L) as antidiabetic medication

Pharmaciana ◽  
2018 ◽  
Vol 8 (2) ◽  
pp. 194
Author(s):  
Ruswanto Ruswanto ◽  
Richa Mardianingrum ◽  
Tresna Lestari ◽  
Tita Nofianti ◽  
Lilis Tuslinah ◽  
...  
Keyword(s):  
In Silico ◽  
Momordica Charantia ◽  
Bitter Melon ◽  
Antidiabetic Medication ◽  
Active Compounds ◽  
In Silico Study

scholarly journals Potential Adjuvant Therapeutic Effect of Lactobacillus plantarum Probio-88 Postbiotics against SARS-COV-2

Vaccines ◽  
2021 ◽  
Vol 9 (10) ◽  
pp. 1067
Author(s):  
Irfan A. Rather ◽  
Sy-Bing Choi ◽  
Majid Rasool Kamli ◽  
Khalid Rehman Hakeem ◽  
Jamal S. M. Sabir ◽  
...  
Keyword(s):  
Lactobacillus Plantarum ◽  
In Silico ◽  
In Silico Study ◽  
Docking Approach ◽  
Infected Cells ◽  
Infectious Pathogen ◽  
In Silico Molecular Docking ◽  
Full Swing ◽  
High Binding Affinity

In response to the ongoing COVID-19 pandemic, the global effort to develop high efficacy countermeasures to control the infection are being conducted at full swing. While the efficacy of vaccines and coronavirus drugs are being tested, the microbiome approach represents an alternative pathophysiology-based approach to prevent the severity of the infection. In the current study, we evaluated the action of a novel probiotic Lactobacillus plantarum Probio-88 against SARS-COV-2 replication and immune regulation using an in vitro and in silico study. The results showed that extract from this strain (P88-CFS) significantly inhibited the replication of SARS-COV-2 and the production of reactive oxygen species (ROS) levels. Furthermore, compared with infected cells, P88-CFS treated cells showed a significant reduction in inflammatory markers such as IFN-α, IFN-β, and IL-6. Using an in silico molecular docking approach, it was postulated that the antiviral activity of L. plantarum Probio-88 was derived from plantaricin E (PlnE) and F (PlnF). The high binding affinity and formation of hydrogen bonding indicated that the association of PlnE and PlnF on SARS-COV-2 helicase might serve as a blocker by preventing the binding of ss-RNA during the replication of the virus. In conclusion, our study substantiated that P88-CFS could be used as an integrative therapeutic approach along with vaccine to contain the spread of the highly infectious pathogen and possibly its variants.

scholarly journals In silico analysis of active compounds from ethanol extract of Curcuma xanthorrhiza on COX-2 receptors as anti-inflammation candidate

2021 ◽  
Author(s):  
Herawati Herawati ◽  
Yudit Oktanella ◽  
Agri Kaltaria Anisa ◽  
Dyah Kinasih Wuragil ◽  
Aulanni'am Aulanni'am
Keyword(s):  
In Silico ◽  
In Silico Analysis ◽  
Ethanol Extract ◽  
Active Compounds ◽  
Curcuma Xanthorrhiza ◽  
Cox 2 ◽  
Silico Analysis ◽  
Anti Inflammation

Plant derived active compounds as potential anti SARS-CoV-2 agents: an in-silico study

2021 ◽  
pp. 1-22
Author(s):  
Dharmendra Kashyap ◽  
Shweta Jakhmola ◽  
Deeksha Tiwari ◽  
Rajesh Kumar ◽  
N. S. Hari Narayana Moorthy ◽  
...  
Keyword(s):  
In Silico ◽  
Active Compounds ◽  
In Silico Study

scholarly journals In-silico molecular docking analysis of some plant derived molecules for anti-inflammatory inhibitory activity

2021 ◽  
pp. 22-27
Author(s):  
L. Thamaraiselvi ◽  
T. Selvankumar ◽  
E.G. Wesely ◽  
N. Vinod Kumar
Keyword(s):  
Molecular Docking ◽  
Binding Energy ◽  
In Silico ◽  
Novel Drugs ◽  
In Silico Study ◽  
Low Toxicity ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
In Silico Molecular Docking ◽  
Oxide Synthase

Herbs are essential resources for drug discovery. However, numerous challenges stand in front of the scientific community to discover novel drugs from herbs. To explore the validation behind the precious knowledge of traditional medicine, we focused on achieving virtual screening to detect the potential medicines from the herbs.  Five bioactive compounds from known anti-inflammatory medicinal plants were examined through molecular docking against  cyclooxygenase-2 (COX-2) and inducible Nitric Oxide Synthase (iNOS), using AutoDock 4.2. The docking of selected ligands with COX-2 showed the binding energy varying from -6.15 Kcal/mol to ‑11.24 Kcal/mol. The docking energies of identified ligands with iNOS were generated ranges from -3.85kcal/mol to -6.99 kcal/mol.  Among the tested ligands, it was noted that 6 urs-12-en-24-oic acid showed the best binding energy than other compounds with the lowest binding energy and highest binding affinity with both anti-inflammatory target proteins COX-2 and iNOS. The in silico study validates the potential phytochemical compound of the medicinal herb that contribute to anti-inflammatory activity with low toxicity and minimal side effects.

scholarly journals In silico study of Physalis angulata active compound from Bromo Tengger Semeru Nasional Park as anti-inflammation

2020 ◽  
Author(s):  
Yuslinda Annisa ◽  
Sri Rahayu Lestari ◽  
Fatchur Rohman ◽  
Dwiyono Hari Utomo ◽  
Purwanto ◽  
...  
Keyword(s):  
Active Compound ◽  
In Silico ◽  
In Silico Study ◽  
Physalis Angulata ◽  
Anti Inflammation
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