Molecular docking and network pharmacology-based approaches to explore the potential of terpenoids for Mycobacterium tuberculosis

Kalaimathi, K.; Thiyagarajan, G.; Vijayakumar, S.; Bhavani, K.; Karthikeyan, K.; Rani, Jyoti; Dass, K.; Sureshkumar, J.; Prabhu, S.

doi:10.1016/j.prmcm.2021.100002

Cited by 13 publications

(6 citation statements)

References 33 publications

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“…This valuable software was installed in Centos Linux, which served as the operating system for this docking research. Almost all the methods of computational drug design followed our previous publications (Kalaimathi et al 2021 ; Rani et al 2022 ; Prabhu et al 2022 ).…”

Section: Methodsmentioning

confidence: 99%

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Anti-dengue Potential of Mangiferin: Intricate Network of Dengue to Human Genes

Kalaimathi¹,

Rani

Vijayakumar

et al. 2022

Rev. Bras. Farmacogn.

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Dengue fever has become one of the deadliest infectious diseases and requires the development of effective antiviral therapies. It is caused by members of the Flaviviridae family, which also cause various infections in humans, including dengue fever, tick-borne encephalitis, West Nile fever, and yellow fever. In addition, since 2019, dengue-endemic regions have been grappling with the public health and socio-economic impact of the ongoing coronavirus disease 19. Co-infections of coronavirus and dengue fever cause serious health complications for people who also have difficulty managing them. To identify the potentials of mangiferin, a molecular docking with various dengue virus proteins was performed. In addition, to understand the gene interactions between human and dengue genes, Cytoscape was used in this research. The Kyoto Encyclopedia of Genes and Genomes software was used to find the paths of Flaviviridae. The Kyoto Encyclopedia of Genes and Genomes and the Reactome Pathway Library were used to understand the biochemical processes involved. The present results show that mangiferin shows efficient docking scores and that it has good binding affinities with all docked proteins. The exact biological functions of type I interferon, such as interferon-α and interferon-β, were also shown in detail through the enrichment analysis of the signaling pathway. According to the docking results, it was concluded that mangiferin could be an effective drug against the complications of dengue virus 1, dengue virus 3, and non-structural protein 5. In addition, computational biological studies lead to the discovery of a new antiviral bioactive molecule and also to a deeper understanding of viral replication in the human body. Ultimately, the current research will be an important resource for those looking to use mangiferin as an anti-dengue drug. Graphical abstract Supplementary Information The online version contains supplementary material available at 10.1007/s43450-022-00258-6.

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Section: Methodsmentioning

confidence: 99%

“…The pass server was used to assess the drug potential of mangiferin ( 1 ) in accordance with our previous articles, where it was subjected to know its range of probability of being active and probability of being inactive in the enzymes in relation to drug potential (Kalaimathi et al 2021 ).…”

Section: Methodsmentioning

confidence: 99%

Anti-dengue Potential of Mangiferin: Intricate Network of Dengue to Human Genes

Kalaimathi¹,

Rani

Vijayakumar

et al. 2022

Rev. Bras. Farmacogn.

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“…In order to understand the precise interactions and other valuable docking metrics between ligand and protein, docking was performed in the Xtra-precision approach in the present study. Ultimately, the present investigation demonstrated workable potential outcomes between dengue and phytochemicals, including docking scores, hydrophobic interactions, hydrogen bonding interactions, pi–pi stacking, and salt bridge [ 15 ].…”

Section: Methodsmentioning

confidence: 99%

Uncovering of Anti-dengue Molecules from Plants Prescribed for Dengue: A Computational Investigation

Rani

Sujitha

Kalaimathi³

et al. 2022

Chemistry Africa

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Dengue fever is a tropical disease spread worldwide, transmitted by the mosquito Aedes aegypti . It affects 100 million people worldwide every year and half a million cases of dengue hemorrhagic fever are registered. At present, it poses sever health burden as combined infections of COVID-19. Currently, as a combined infection with COVID-19, it is becoming a serious health burden. To identify the active molecule, Maestro V12.7 was used with different tools including LigPrep, Grid Generation, SiteMap, Glide XP Docking, Pharmachophores and MM-GBSA. The UNRESS tool was also used to assess the protein stability with this dengue protein. The docking result showed that all examined phytocomponents except berberine and -(+)- l -alliin had good docking scores of -8.577 (azadirachtin), -8.112 (curcumin), -7.348 (apigenin) and -6.028 (andrographolide). However, berberine and -(+)- l -alliin possessed good hydrogen-bonding interactions with RdRp. In addition, molecular dynamic simulations demonstrate that the complex of azadirachtin and dengue protein has a solid understanding of the precise interactions. As per the research results, the present research suggests that this is the first statement of azadirachtin against NS5 RNA-dependent RNA polymerase domain (RdRp), despite extensive research on this molecule in previous investigations. Furthermore, we anticipate that molecules such as curcumin, apigenin, and andrographolide would show beneficial effects while in vitro and in vivo studies are conducted on virally related objects. Since we performed ADMET and pharmacokinetic properties in this research, we feel that the phytochemicals of the screened anti-dengue molecules may not need to be evaluated for toxicological effects.

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“…In addition, the ligand‐based drug design is an important strategy to find an accurate inhibitor (ligand) against the target. 82 …”

Section: Computer‐aided Drug Design (Cadd)mentioning

confidence: 99%

Cyanobacterial metabolites as novel drug candidates in corona viral therapies: A review

Prabhu

Vijayakumar

Praseetha

2022

Chronic Diseases and Translational Medicine

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Most of the medical and nonmedical research labs, all around the world, are racing against time to produce an effective vaccine or an antiviral medicine for coronavirus disease 2019 (COVID‐19). Conventional medicines and novel nano‐materials including chemical and herbal‐based compounds are all into positive trials toward coronaviruses and other pandemic infections. Among them, natural immune boosters have attracted physicians because of their longevity and reliability for fewer side effects. This is a review article with a detailed picture of an unexplored antiviral source with maximum potency in curing viral infections. Cyanobacteriae have been known for centuries and are rich in secondary metabolites of proteins, biopeptides, and polysaccharides for prominent antiviral action against chest infections. But detailed exploratory research is required to purify, scale‐up, and commercialize the pharmacologically active agents from these drug reserves.

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Molecular docking and network pharmacology-based approaches to explore the potential of terpenoids for Mycobacterium tuberculosis

Cited by 13 publications

References 33 publications

Anti-dengue Potential of Mangiferin: Intricate Network of Dengue to Human Genes

Anti-dengue Potential of Mangiferin: Intricate Network of Dengue to Human Genes

Uncovering of Anti-dengue Molecules from Plants Prescribed for Dengue: A Computational Investigation

Cyanobacterial metabolites as novel drug candidates in corona viral therapies: A review

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