Implementation of System Pharmacology and Molecular Docking Approaches to Explore Active Compounds and Mechanism of Ocimum Sanctum against Tuberculosis

Tabassum, Sana; Khalid, Hafiz Rameez; Haq, Waqar ul; Aslam, Sidra; Alshammari, Abdulrahman; Alharbi, Metab; Rajoka, Muhammad Shahid Riaz; Khurshid, Mohsin; Ashfaq, Usman Ali

doi:10.3390/pr10020298

Cited by 9 publications

(7 citation statements)

References 46 publications

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“…The common names of the targets were also searched from UniProtKB ( https://www.uniprot.org/ accessed on 3rd October 2023). The mutual targets of compounds and hypertension were achieved through Venn diagram construction using Bioinformatics tool ( https://bioinformatics.psb.ugent.be/webtools/Venn accessed on 4 October 2023) (Tabassum et al 2022 ).…”

Section: Methodsmentioning

confidence: 99%

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Network pharmacology and molecular docking: combined computational approaches to explore the antihypertensive potential of Fabaceae species

Shahzadi,

Yousaf,

Anjum

et al. 2024

Bioresour. Bioprocess.

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Hypertension is a major global public health issue, affecting quarter of adults worldwide. Numerous synthetic drugs are available for treating hypertension; however, they often come with a higher risk of side effects and long-term therapy. Modern formulations with active phytoconstituents are gaining popularity, addressing some of these issues. This study aims to discover novel antihypertensive compounds in Cassia fistula, Senna alexandrina, and Cassia occidentalis from family Fabaceae and understand their interaction mechanism with hypertension targeted genes, using network pharmacology and molecular docking. Total 414 compounds were identified; initial screening was conducted based on their pharmacokinetic and ADMET properties, with a particular emphasis on adherence to Lipinski's rules. 6 compounds, namely Germichrysone, Benzeneacetic acid, Flavan-3-ol, 5,7,3',4'-Tetrahydroxy-6, 8-dimethoxyflavon, Dihydrokaempferol, and Epiafzelechin, were identified as effective agents. Most of the compounds found non-toxic against various indicators with greater bioactivity score. 161 common targets were obtained against these compounds and hypertension followed by compound-target network construction and protein–protein interaction, which showed their role in diverse biological system. Top hub genes identified were TLR4, MMP9, MAPK14, AKT1, VEGFA and HSP90AA1 with their respective associates. Higher binding affinities was found with three compounds Dihydrokaempferol, Flavan-3-ol and Germichrysone, −7.1, −9.0 and −8.0 kcal/mol, respectively. The MD simulation results validate the structural flexibility of two complexes Flavan-MMP9 and Germich-TLR4 based on no. of hydrogen bonds, root mean square deviations and interaction energies. This study concluded that C. fistula (Dihydrokaempferol, Flavan-3-ol) and C. occidentalis (Germichrysone) have potential therapeutic active constituents to treat hypertension and in future novel drug formulation. Graphical Abstract

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Section: Methodsmentioning

confidence: 99%

“…The data for KEGG pathway analysis of the top hub genes was obtained from the DAVID database ( https://david.ncifcrf.gov/tools.jsp accessed on 6 October 2023) and network was constructed to check the compounds mechanism in these pathways (Tabassum et al 2022 ).…”

Section: Methodsmentioning

confidence: 99%

Network pharmacology and molecular docking: combined computational approaches to explore the antihypertensive potential of Fabaceae species

Shahzadi,

Yousaf,

Anjum

et al. 2024

Bioresour. Bioprocess.

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“…The common key targets of active compounds and HCC disease were uploaded to the STRING database for interaction analysis of the key targets at a combined score of 0.4. To visualize the protein–protein interaction network, Cytoscape (version 9) was used [ 47 ].…”

Section: Methodsmentioning

confidence: 99%

Integrated System Pharmacology Approaches to Elucidate Multi-Target Mechanism of Solanum surattense against Hepatocellular Carcinoma

et al. 2022

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Hepatocellular carcinoma (HCC) is one of the most common malignant liver tumors with high mortality. Chronic hepatitis B and C viruses, aflatoxins, and alcohol are among the most common causes of hepatocellular carcinoma. The limited reported data and multiple spectra of pathophysiological mechanisms of HCC make it a challenging task and a serious economic burden in health care management. Solanum surattense (S. surattense) is the herbal plant used in many regions of Asia to treat many disorders including various types of cancer. Previous in vitro studies revealed the medicinal importance of S. surattense against hepatocellular carcinoma. However, the exact molecular mechanism of S. surattense against HCC still remains unclear. In vitro and in silico experiments were performed to find the molecular mechanism of S. surattense against HCC. In this study, the network pharmacology approach was used, through which multi-targeted mechanisms of S. surattense were explored against HCC. Active ingredients and potential targets of S. surattense found in HCC were figured out. Furthermore, the molecular docking technique was employed for the validation of the successful activity of bioactive constituents against potential genes of HCC. The present study investigated the active “constituent–target–pathway” networks and determined the tumor necrosis factor (TNF), epidermal growth factor receptor (EGFR), mammalian target of rapamycin (mTOR), Bcl-2-like protein 1(BCL2L1), estrogen receptor (ER), GTPase HRas, hypoxia-inducible factor 1-alpha (HIF1-α), Harvey Rat sarcoma virus, also known as transforming protein p21 (HRAS), and AKT Serine/Threonine Kinase 1 (AKT1), and found that the genes were influenced by active ingredients of S. surattense. In vitro analysis was also performed to check the anti-cancerous activity of S. surattense on human liver cells. The result showed that S. surattense appeared to act on HCC via modulating different molecular functions, many biological processes, and potential targets implicated in 11 different pathways. Furthermore, molecular docking was employed to validate the successful activity of the active compounds against potential targets. The results showed that quercetin was successfully docked to inhibit the potential targets of HCC. This study indicates that active constituents of S. surattense and their therapeutic targets are responsible for their pharmacological activities and possible molecular mechanisms for treating HCC. Lastly, it is concluded that active compounds of S. surattense act on potential genes along with their influencing pathways to give a network analysis in system pharmacology, which has a vital role in the development and utilization of drugs. The current study lays a framework for further experimental research and widens the clinical usage of S. surattense.

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“…Ocimum basilicum, also known as "basil" in Indonesia, is a plant commonly used as a herb in Asian countries. It is widely grown in tropical and temperate climates and is reported to be one of the most important sources of drugs and remedies for treating various diseases (Tabassum et al, 2022). O. basilicum has anti-in ammatory, antipyretic, anticancer, and neuroprotective properties of antimicrobial and cardioprotective agents (Beltrán-Noboa et al, 2022; Chanthavong et al, 2021;Kayathiri et al, 2022;Kustiati et al, 2022;Yadav et al, 2022).…”

Section: Introductionmentioning

confidence: 99%

Increased non-specific immune activity of vaname shrimp Litopenaeus vannamei using a leaf flour mixture from Ocimum basilicum and Piper betle and their characteristic compounds

Harlina,

Rosmiati,

Hamdillah

et al. 2023

Preprint

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Immunostimulants are more suitable for improving the health of shrimp than using drugs in the prevention of diseases. This study evaluated the efficacy of bioactive compounds from Ocimum basilicum and Piper betle in increasing the non-specific immune response of Litopenaeus vannamei. Samples were collected directly from a traditional market. Shrimp was fed: O. basilicum leaf flour- and P. betle leaf flour-un-supplemented diet (P1), O. basilicum leaf flour (44.84 g/kg feed)-supplemented diet (P2), P. betle leaf flour (31.57 g/kg feed)-supplemented diet (P3), and O. basilicum leaf flour (22.42 g/kg feed)- and P. betle leaf flour (16.79 g/kg feed)-supplemented diet (P4). Phytochemical screening tests were conducted using commonly used chemical reagents, including Dragendorff, Meyer, and Liebermann-Burchard reagents. Supplementation with O. basilicum and P. betle (P4) significantly enhanced the shrimp’s immune response, namely the total hemocyte counts (THC), phagocytic activity (PA), phagocytic index (PI), and prophenoloxidase (proPO). The supplemented diet (P4) was synergistically able to improve shrimp health, with the highest values for THC (7.30 x 106 cells/mL), hyaline (61.33%), PA (84%), PI (2.19), and proPO (0.91). Flavonoids and alkaloids in the feed containing leaf flour from both plants were bioactive compounds suspected to be responsible for enhancing the immune response. These findings suggest that a leaf flour combination of O. basilicum and P. betle can be a new immunostimulant alternative to improve shrimp health for disease prevention.

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Implementation of System Pharmacology and Molecular Docking Approaches to Explore Active Compounds and Mechanism of Ocimum Sanctum against Tuberculosis

Cited by 9 publications

References 46 publications

Network pharmacology and molecular docking: combined computational approaches to explore the antihypertensive potential of Fabaceae species

Network pharmacology and molecular docking: combined computational approaches to explore the antihypertensive potential of Fabaceae species

Integrated System Pharmacology Approaches to Elucidate Multi-Target Mechanism of Solanum surattense against Hepatocellular Carcinoma

Increased non-specific immune activity of vaname shrimp Litopenaeus vannamei using a leaf flour mixture from Ocimum basilicum and Piper betle and their characteristic compounds

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