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

Kalaimathi, K.; Rani, Jyoti; Vijayakumar, S.; Prakash, N.; Karthikeyan, K.; Thiyagarajan, G.; Bhavani, K.; Prabhu, S.; Varatharaju, G.

doi:10.1007/s43450-022-00258-6

Cited by 8 publications

(4 citation statements)

References 29 publications

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“…After the preparation of the ligands and proteins, the prepared molecules were docked to the Glide XP module. The entire in silico process was carried out according to Prabhu et al [12] and Kalaimathi et al [13].…”

Section: In Silico Anti-diabetic Validationmentioning

confidence: 99%

In-vitro and in-silico strategies to assess the unexplored pharmacological lineages of Solanum elaeagnifolium Cav. Leaves

Xavier

Balavivekananthan

Sabitha

et al. 2022

Preprint

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The current work aims to investigate the chemical components in Solanum elaeagnifolium leaf extracts and their pharmacological potential in antioxidant, antibacterial and anti-diabetic effects. To screen the complete antioxidant potential, the DPPH, SO, FRAP, MCA, and PHM assays were evaluated; whereas the antibacterial activity was determined by the minimum inhibitory concentration method against 10 pathogenic microorganisms. Also, the α-amylase and α-glucosidase effects were explored to know the enzyme inhibitory potentials of this plant leaves. After obtaining possible drug probabilities in the crude extract exploration, the GC-MS screened molecules were docked with diabetes-related proteins to screen for active anti-diabetics. Ultimately, as a nal result of this exploration, the following values are lodged for future reference for those wishing to work on this plant. Firstly, the quantitative phytochemicals exploration revealed that the ethyl acetate extract has the highest content of TPC with 79.04 ± 0.98mg/g GAE and TFC with 79.04 ± 0.98mg/g GAE and 134.31 ± 0.04 mg/g QE. Similarly, the tested extracts in this study showed signi cant antioxidant activity at various concentrations; whereas the extracts used against the bacteria showed 50% inhibition against the pathogens tested.The ethanol extracts were subjected to an MIC according to the bacteriostatic potential; the concentration of 118.75 g/mL showed remarkable inhibition potentials against E. coli, Proteus vulgaris, Staphylococcus epidermis, Bacillus subtilis and Rhodococcus equi. In the enzymatic exploration of αamylase and α-glucosidase, IC50 values of ethanol extracts were found to be17.78 ± 2.38µg/ml and 27.90 ± 5.02 µg/ml followed by acetone (17.96 ± 6.05µg/ml and 36.44 ± 3.30 µg/ml). Through in-silico exploration, we found that S. elegans phytochemicals have potential drug-binding a nities and better docking scores with diabetic proteins compared to the corresponding drugs. Based on the various pharmacological investigations, the present study concluded that Solanumelaeagnifolium might have possible drug candidates as antioxidant, antibacterial and antidiabetic agents. As a result of the present study, we conclude that the phytochemicals may have revealed their therapeutic potential either alone or synergistically with other phytochemicals of this leaves.

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Section: In Silico Anti-diabetic Validationmentioning

confidence: 99%

In-vitro and in-silico strategies to assess the unexplored pharmacological lineages of Solanum elaeagnifolium Cav. Leaves

Xavier

Balavivekananthan

Sabitha

et al. 2022

Preprint

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“…This software, consisting of LigPrep, Grid Generation, SiteMap and Glide XP, has each contributed signi cantly to the preparation of ligands and proteins. It ran on the highly con gured Centox Linux operating system and was used for further investigation, in line with previous computer studies ( Kalaimathi et al, 2022;.…”

Section: Computational Toolsmentioning

confidence: 99%

“…Later, the proteins were shifted for docking using two more gears: optimization and minimization. The entire target preparation process has been completed in accordance with our previous studies (Christy Kalaimathi et al, 2022).…”

Section: Target Preparationmentioning

confidence: 99%

Rosmarinic acid as a novel biomedical drug for inhibiting the replication of herpes and dengue viruses: An In-silico assessment

Rani¹,

Kalaimathi²,

Jayasree

et al. 2022

Preprint

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Since ancient times to till now, viruses such as dengue, herpes virus, ebola, AIDS, influenza, ebola, chicken meat and SARS have been roaming around causing great health burdens. To fight against these contagious viruses, people rely heavily on medicinal plants to enhance their immune system of innate and adaptive. In this research, the preparation of ligands and proteins was performed using the Maestro V.13.2 module tool. This software, consisting of LigPrep, Grid Generation, SiteMap and Glide XP, has each contributed significantly to the preparation of ligands and proteins. Ultimately, the research found that (R)-(+)-rosmarinic acid was found to have significant docking scores of -10.847 for herpes virus, of -10.033 for NS5 and − 7.259 for NS1. In addition, the Pass Server prediction indicates that rosmarinic acid possesses a diverse spectrum of enzymatic activities, as Probability Active (Pa) values start at > 0.751; whereas it has fewer adverse effects than the drugs prescribed for viruses. Accordingly, it was found that the rate of acute toxicity values of rosamric acid. According to this analysis, we expect that the current research will reveal a clear route to finding a medicine that can successfully lessen the complications of numerous viruses without causing any harmful effects. Ultimately, we concluded that (R)-(+)-rosmarinic acid would expose significant antiviral effects in in-vitro and in-vivo experiments and also this research would be a valuable asset for future especially those who wish to discover a drug molecule for variety of viruses.

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“…In general, flaviviridae are trapped viruses with positive-strand RNA genomes that are classified into three genera: hepacivirus , pestivirus , and flavivirus. Among the genera , Flaviviruses are thought to be responsible for a number of clinically important arthropod-borne diseases, including dengue fever, yellow fever, Japanese encephalitis virus, tick-borne encephalitis virus, and West Nile virus, which mostly impact humans all over the world [ 1 ].…”

Section: Introductionmentioning

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

Cited by 8 publications

References 29 publications

In-vitro and in-silico strategies to assess the unexplored pharmacological lineages of Solanum elaeagnifolium Cav. Leaves

In-vitro and in-silico strategies to assess the unexplored pharmacological lineages of Solanum elaeagnifolium Cav. Leaves

Rosmarinic acid as a novel biomedical drug for inhibiting the replication of herpes and dengue viruses: An In-silico assessment

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

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