In silico anti-inflammatory activity evaluation of some bioactive compound from ficus religiosa through molecular docking approach

Utami, Wiji; Aziz, Hafiz Aji; Fitriani, Ika Nur; Zikri, Adi Tiara; Mayasri, A; Nasrudin, Dindin

doi:10.1088/1742-6596/1563/1/012024

Cited by 17 publications

(13 citation statements)

References 22 publications

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“…This data is contradictory with literature reports where docking of the synthetic compounds depicted three different types of binding patterns in general. The results obtained in the present study were better than the previous reports (Zhang et al, 2019;Utami et al, 2020). Use careful COX-2 inhibitors such as SC-558; the bonding was in the close vicinity of the hydrophobic pocket.…”

Section: Resultscontrasting

confidence: 65%

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

Thamaraiselvi¹,

Selvankumar²,

Wesely³

et al. 2021

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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.

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Section: Resultscontrasting

confidence: 65%

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

Thamaraiselvi¹,

Selvankumar²,

Wesely³

et al. 2021

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“…In general, NSAIDs are used as a pain killer for acute to chronic in ammation. Long-term consumption of this drug may cause adverse cardiovascular events in the human body 16 . Ibuprofen is one NSAIDs, and the use of these drugs causes an increase in ACE2 expression.…”

Section: Discussionmentioning

confidence: 99%

“…The molecular docking calculation was performed utilizing AutodockTools 1.5.6 sized the grid box 40 x 40 x 40 points, spacing 0,375 Ǻ. For searching the parameter, we used the Lamarckian Genetic Algorithm (LGA) in 100 runs 16 . The result of the calculation with the best conformation was visualized using Biovia Discovery Studio Visualizer to observe molecular interactions.…”

Section: Methods Molecular Docking Calculationmentioning

confidence: 99%

Molecular Docking Studies of SARS-Cov-2 Mainprotease Potential Inhibitors

Utami¹,

Fitriani

Aziz

et al. 2020

Preprint

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BACKGROUND : SARS-Cov-2 causes an coronavirus disease 2019 (COVID-19), and the vaccines or drugs of this disease have not been found to inhibit this replication of the virus. Researchers are engaged in all fields of study to discover new potential inhibitors. This study aimed to compute the binding energy (BE) and interactions between the new potential inhibitors and the SARS-Cov-2 Mainprotease (Mpro).METHODS: In this study, we docked between twenty-seven patented drugs and the Mpro receptor (PDB ID: 6W63). The molecular docking calculation was performed using AutoDock Tools 1.5.6. software. Moreover, the information about the biological activity of ligands was calculated using the PASS online server. The result of the calculation was then analyzed and visualized using Biovia Discovery Studio Visualizer. Further calculation, such as the ligand-protein interaction using STITCH database and Lipinski’s rule five were employed in this research.RESULTS: The molecular docking calculation results showed that nelfinavir was strongly bound to Mpro with BE of -9,51 kcal/mol, followed by lopinavir, vitamin D, ritonavir, and dexamethasone. From these ligands, we considered dexamethasone because this ligand works as an anti-inflammatory agent. CONCLUSIONS: Following the calculation, nelfinavir, lopinavir, and dexamethasone are proposed as a potential inhibitor of the Mpro receptor, but there is a need for further investigation.

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“…This can be caused by the content of tannins and flavonoids, where these compounds can denature proteins in the mucous ducts, thereby reducing secretion and having an effect on reducing the incidence of diarrhea [41] . Ancak leaf also has anti-inflammatory activity, where the inflammatory reaction can be caused by the invasion of bacteria and cytokinins in the colon with the manifestation of dysentery syndrome with diarrhea accompanied by mucus and blood [42] .…”

Section: Overview Of the Antidiarrhealmentioning

confidence: 99%

Review of Some Traditional Herbals Included in Usada Tenung Tanya Lara as Diarrhea Therapy Agents

Suardiana

Putra

2020

JPSA

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Background: Diarrhea is one of the most extraordinary diseases in the world, with a number of 2.195 children die every day, and 801.000 children die from diarrhea every year. Diarrhea therapy has actually been conducted by society, but the use of synthetic drugs is limited for diarrhea cases since it will trigger undesirable effects, such as abdominal pain and resistance to pathogenic bacteria. Bali, with its unique culture, has Usada Tenung Tanya Lara, which contains procedures for treating diarrhea using plants. Objective: This work aimed to review traditional medicine, which is written in Usada Tenung Tanya Lara, that has been intensified nowadays and can be an alternative in the treatment of diarrhea. Methods: This article review using a primary data source and secondary data sources. Result: Some of the plants that have been collected have anti-diarrheal activity in the usada Tenung Tanya Lara are turmeric (Curcuma longa), banana (Musa paradisiaca) and ancak (Ficus religiosa). These three plants mostly have anti-diarrheal activity by inhibiting and killing pathogenic bacteria that cause diarrhea, such as Shigella dysenteriae, Escherichia coli, and Vibrio cholerae. Aside from being antibacterial, all three plants also have several mechanisms to cure diarrhea. Conclusion: It was revealed that turmeric, banana, and ancak leaf could act as agents of diarrhea therapy with their respective mechanisms of actions. Keywords: Diarrhea, Usada Tenung Tanya Lara, Curcuma longa, Musa paradisiaca, Ficus religiosa.

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In silico anti-inflammatory activity evaluation of some bioactive compound from ficus religiosa through molecular docking approach

Cited by 17 publications

References 22 publications

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

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

Molecular Docking Studies of SARS-Cov-2 Mainprotease Potential Inhibitors

Review of Some Traditional Herbals Included in Usada Tenung Tanya Lara as Diarrhea Therapy Agents

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