@article {1059, title = {In silico Investigation on Phytoconstituents in Pamburus missionis S. for Antioxidant Activity}, journal = {Pharmacognosy Research}, volume = {14}, year = {2022}, month = {July 2022}, pages = {246-250}, type = {Original Article}, chapter = {246}, abstract = {

Background: Pamburus missionis is geographically originated from southern India and it has been used for ailments. Objectives: This current research was performed to analyze in silico evaluation of phytoconstituents present in Pamburus missionis for antioxidant activity. Materials and Methods: In silico activity of the isolated constituents for antioxidant activity was carried out by Autodock 4.0 and absorption, distribution, metabolism, excretion/toxicity assessed by online tools. Results: The results revealed that the phytocompounds, benzoic acid 2,3-dimethyl showed the good docking score of -5.8 kcal/mol, which was a mere docking score of standard curcumin, i.e., -6.6 kcal/mol hence proving that a good binding compatibility among the ligand and the receptor site NADPH oxidase. The Absorption, distribution, metabolism, excretion/toxicity evaluation of phytoconstituents assures that they had obeyed Lipinski{\textquoteright}s guideline of five suggesting their safety consumption. Conclusion: To conclude, Pamburus missionis can be a good resource of antioxidant activity and simulation studies is needed to ensure the antioxidant activity of benzoic acid 2,3-dimethyl.

}, keywords = {3-dimethyl, Benzoic acid 2, Docking, in silico, Lipinski{\textquoteright}s, Pamburus missionis}, doi = {10.5530/pres.14.3.35}, author = {Raveesha Peeriga and Keerthi Priyanka Adarapu and Akhila Kurama and Naseemunnisa Mohammed and Lakshmana Rao Atmakuri and Deepak Kumar} } @article {1061, title = {KRAS G12C as a Target of Naringenin for Inducing Cell Death in NCI-H23 Cells}, journal = {Pharmacognosy Research}, volume = {14}, year = {2022}, month = {July 2022}, pages = {256-262}, type = {Original Article}, chapter = {256}, abstract = {

Background: Naringenin (NGN) is a commonly available flavonoid in the citrus fruits. We have previously shown that NGN is cytotoxic to the non-small cell lung cancer (NSCLC) cell line NCI-H23 (H23). Objectives: To check whether NGN could bind to the Kirsten rat sarcoma (KRAS) G12C mutant and cause its inhibition to promote apoptosis in H23 cells. Materials and Methods: NGN was docked with mutant KRAS protein followed by molecular dynamics simulation. HDOCK was used to analyse the influence of NGN on the KRAS and PI3K proteinprotein docking. We checked the ultramorphological structure of the cells. A 2D-QSAR study was carried out to predict the activity of NGN. Results: We observed that NGN bound stably to the mutant KRAS. NGN showed steady RMSF and RMSD values, good structural stability, and favourable MM/PBSA values. NGN interfered in the binding of KRAS and PI3K. NGN treated cells showed hallmarks of apoptotic cell death. The predictive pIC50 value was found to be 7.39 for NGN against KRAS. NGN cleared all the drug filters. Conclusion: We conclude that NGN could bind to the mutant KRAS potentially inhibiting KRAS. That affects the PI3K/Akt pathway activation leading to apoptosis in the NCI-H23 cells.

}, keywords = {Apoptosis, Docking, KRAS, naringenin, NSCLC, QSAR}, doi = {10.5530/pres.14.3.37}, author = {Abani Kumar Patar and Lakhon Kma and Jitul Barman and Shekhar Ghosh and Taranga Jyoti Baruah} } @article {1065, title = {Revealing Anti-viral Potential of Siddha Formulation Manjal noi Kudineer against Hepatitis C Viral - RNA Dependent RNA Polymerase Using in-silico Docking Technique}, journal = {Pharmacognosy Research}, volume = {14}, year = {2022}, month = {July 2022}, pages = {284-288}, type = {Original Article}, chapter = {284}, abstract = {

Background: The Hepatitis C virus (HCV) is a dangerous infectious illness that has long been a concern for public health on a worldwide scale. According to calculation, over 170 million individuals are afflicted, with the highest infection rates in Africa and Asia. HCV is a major concern worldwide and eliminating it in its early phase to avoid liver cirrhosis and HCC has long been the aim for studies. To date, there is no verified vaccine available in the market and current approved therapy (standard of care). Siddha formulas have managed pathogenic infections for ages. Siddha practice strengthens the host{\textquoteright}s immunity and resilience to pathogens. Materials and Methods: The main aim of the present investigation is to screen the anti-viral potential of the siddha formulation Manjal noi Kudineer against Hepatitis C viral - RNA dependent RNA polymerase (RdRp) using in-silico docking technique. Results: Result of the study clearly emphasise that the lead cucurbitacin E ranks top with greatest binding free energy -8.96 kcal/mol, followed by Piperidine (-7.71), Curcumin (-7.45), Piperic acid (-6.77), Beta- Humulene (-6.40), Cinnamic acid (-5.89), Oleic acid (-5.59) and Piperine (-5.32). It was also evident that the therapeutics such as oleic acid and Cucurbitacin E revealing potential binding affinity in targeting the activation loop (Leu474, His475, Ser476 and Tyr477) of the viral polymerase enzyme. Followed by which other leads including Limonene, Beta-Pinene, Cinnamic acid, Anethole, Phyllanthin, Piperic acid, Curcumin and Piperine ranked second by offering prominent interactions with the residual bioactive amino acids (His475, Ser476 and Tyr477). Conclusion: From the data{\textquoteright}s of the present in-silico screening, it was concluded that the phytochemicals in the siddha formulation Manjal noi Kudineer display strong anti-viral property by blocking the target enzyme target enzyme (Hepatitis C viral polymerase) and thereby considered as a novel drug of choice for the clinical management of hepatitis C viral infection.

}, keywords = {Docking, Hepatitis C viral RdRp, Hepatitis C virus, In-silico, Manjal noi Kudineer, Siddha}, doi = {10.5530/pres.14.3.41}, author = {Shanmugasundaram Visweswaran and Sattanathan Iyswarya and Narayanan Jegathambal Muthukumar} } @article {666, title = {Corrected and Republished: Comparative Botanical and Phytochemical Studies of Ambiguous Medicinal Plant Species of Wedelia and Eclipta (Fam. Asteraceae) Used in ASU Systems of Medicine with Special Reference to in-silico Screening of Hepatoprotective Pote}, journal = {Pharmacognosy Research}, volume = {13}, year = {2021}, month = {April 2021}, pages = {54-67}, type = {Original Article}, chapter = {54}, abstract = {

Post the publication, as there were multiple corrections that were missed earlier, the article is being corrected and republished.

Comparative Botanical and Phytochemical Studies of Ambiguous Medicinal Plant Species of\ Wedelia\ and Eclipta (Fam. Asteraceae) Used in ASU Systems of Medicine with Special Reference to\ in-silico\ Screening of Hepatoprotective Potential of Marker Wedelolactone with Acetaminophen Targets.\ 

Context:\ In traditional medicine,\ Kesaraja\ (Ayurveda) or\ Manjal karisali\ (Siddha) is effective for jaundice.\ Aim:\ Three species of Asteraceae need to be studied for their therapeutic superiority of their intended claim. They are\ Wedelia chinensis\ (Osbeck) Merr. Philipp J.,\ Wedelia trilobata\ (L.) Hitchc. and\ Eclipta prostrata\ (L.) L. (Asteraceae). The present study aimed to screen and characterize the potential species for therapeutic purpose.\ Materials and Methods:\ The whole plants,\ W. chinensis\ (Osbeck) Merr.\ W. trilobata\ (L.) Hitchc. and\ E. prostrata\ (L.) (Asteraceae) were collected and botanically identified. Preliminary phytochemical analysis and high-performance thin-layer chromatography finger printing with marker wedelolactone were done for the ethanolic extracts of these plants. Botanical and pharmacognostical diagnostic characters of the plants based on macro-morphological, micro-morphological and powder microscopical characterization were worked out. Comparative\ in-vitro\ antioxidant potential of ethanolic extracts of these plant species was carried out. Using ADMET SAR software, the pharmacokinetics of wedelolactone were predicted. Using Autodock 4.2 software, the binding energy of wedelolactone on targets of acetaminophen-induced hepatotoxicity namely PPAR-α, AMPK, JNK-1, EGFR, Nrf2, ALT, ALP, GGT, CAR, Frizzled receptor, FXR, ERK1, LXR, mitochondrial glutamate dehydrogenase, p53, mTOR C1, CYP1A2, CYP2E1, 5-lipoxygenase, thrombin, UCP1, GSK1, RXR and PXR was predicted.\ Results:\ All the three plant species were pharmacognostically and chemically different.\ W. chinensis\ was found to possess more antioxidant potential than the other two plants. The marker compound wedelolactone was not detected in\ W. trilobata.\ Wedelolactone passed the Lipinski{\textquoteright}s rule of five, and the docking analysis of wedelolactone confirmed high binding affinity toward PPAR-α, AMPK, Nrf2, CYP2E1, EGFR, JNK1, UCP-2, thrombin, 5-lipoxygenase, mTORC1, RXR, FXR, LXR, Frizzled receptor, GDH and Erk-1.\ Conclusion:\ Based on the above observations, we conclude that the presence of marker compound wedelolactone might have attributed the potency of\ W. chinensis\ and\ E. prostrata\ in counteracting acetaminophen toxicity when compared with\ W. trilobata.

}, keywords = {Binding energy, botanical standardization, chromatographic fingerprinting, Docking, Hepatoprotective, in silico prediction, Lipinski{\textquoteright}s rule, Siddha, Therapeutic superiority, Wedelolactone}, doi = {10.4103/pr.pr_11_21}, author = {C. Arunachalam and R. Arunadevi and S. Murugamma and N. Monika and R. Susila and K. N. Sunil Kumar} } @article {171, title = {Comparative Botanical and Phytochemical Studies of Ambiguous Medicinal Plant Species of Wedelia and Eclipta (Fam. Asteraceae) Used in ASU Systems of Medicine with Special Reference to in-silico Screening of Hepatoprotective Potential of Marker Wedelolacto}, journal = {Pharmacognosy Research}, volume = {12}, year = {2020}, month = {August 2020}, pages = {285-298}, type = {Original Article}, chapter = {285}, abstract = {

Context: In traditional medicine, Kesaraja (Ayurveda) or Manjal karisali (Siddha) is effective for jaundice. Aim: Three species of Asteraceae need to be studied for their therapeutic superiority of their intended claim. They are Wedelia chinensis (Osbeck) Merr. Philipp J., Wedelia trilobata (L.) Hitchc. and Eclipta prostrata (L.) L. (Asteraceae). The present study aimed to screen and characterize the potential species for therapeutic purpose. Materials and Methods: The whole plants, W. chinensis (Osbeck) Merr. Philipp J., W. trilobata (L.) Hitchc. and Eclipta prostrata (L.) (Asteraceae) were collected and botanically identified. Preliminary phytochemical analysis and high-performance thin-layer chromatography finger printing with marker wedelolactone were done for the ethanolic extracts of these plants. Botanical and pharmacognostical diagnostic characters of the plants based on macro-morphological, micro-morphological and powder microscopical characterization were worked out. Comparative in-vitro antioxidant potential of ethanolic extracts of these plant species was carried out. Using ADMET SAR software, the pharmacokinetics of wedelolactone were predicted. Using Autodock 4.2 software, the binding energy of wedelolactone on targets of acetaminophen-induced hepatotoxicity namely PPAR-α, AMPK, JNK-1, EGFR, Nrf2, ALT, ALP, GGT, CAR, Frizzled receptor, FXR, ERK1, LXR, mitochondrial glutamate dehydrogenase, p53, mTOR C1, CYP1A2, CYP2E1, 5-lipoxygenase, thrombin, UCP1, GSK1, RXR and PXR was predicted. Results: All the three plant species were pharmacognostically and chemically different. W. chinensis was found to possess more antioxidant potential than the other two plants. The marker compound wedelolactone was not detected in W. trilobata. Wedelolactone passed the Lipinski{\textquoteleft}s rule of five, and the docking analysis of wedelolactone confirmed high binding affinity toward PPAR-α, AMPK, Nrf2, CYP2E1, EGFR, JNK1, UCP-2, thrombin, 5-lipoxygenase, mTORC1, RXR, FXR, LXR, Frizzled receptor, GDH and Erk-1. Conclusion: Based on the above observations, we conclude that the presence of marker compound wedelolactone might have attributed the potency of W. chinensis and E. prostrata in counteracting acetaminophen toxicity when compared with W. trilobata.

}, keywords = {Antioxidant, Ayurveda, Botany, Docking, Eclipta prostrata, High-performance thin-layer chromatography, Macro-morphological, Micro-morphological, Phytochemical, Powder microscopy, Siddha, Wedelia chinensis, Wedelia trilobata, Wedelolactone}, doi = {10.4103/pr.pr_11_20}, author = {C Arunachalam and R Arunadevi and S Murugammal and N Monika and R Susila and S N Sunil Kumar} } @article {544, title = {Curcumin and Natural Derivatives Inhibit Ebola Viral Proteins: An In silico Approach}, journal = {Pharmacognosy Research}, volume = {9}, year = {2017}, month = {December 2017}, pages = {s15-s22}, type = {Original Article}, chapter = {s15}, abstract = {

Background: Ebola viral disease is a severe and mostly fatal disease in humans caused by Ebola virus. This virus belongs to family Filoviridae and is a single-stranded negative-sense virus. There is no single treatment for this disease which puts forth the need to identify new therapy to control and treat this fatal condition. Curcumin, one of the bioactives of turmeric, has proven antiviral property. Objective: The current study evaluates the inhibitory activity of curcumin, bisdemethoxycurcumin, demethoxycurcumin, and tetrahydrocurcumin against Zaire Ebola viral proteins (VPs). Materials and Methods: Molecular simulation of the Ebola VPs followed by docking studies with ligands comprising curcumin and related compounds was performed. Results: The highest binding activity for VP40 is -6.3 kcal/mol, VP35 is -8.3 kcal/mol, VP30 is -8.0 kcal/mol, VP24 is -7.7 kcal/mol, glycoprotein is -7.1 kcal/mol, and nucleoprotein is 6.8 kcal/mol. Conclusion: Bisdemethoxycurcumin shows better binding affinity than curcumin for most VPs. Metabolite tetrahydrocurcumin also shows binding affinity comparable to curcumin. These results indicate that curcumin, curcuminoids, and metabolite tetrahydrocurcumin can be potential lead compounds for developing a new therapy for Ebola viral disease.

}, keywords = {Bisdemethoxycurcumin, Curcumin, Demethoxycurcumin, Docking, Ebola virus, Tetrahydrocurcumin}, doi = {10.4103/pr.pr_30_17}, author = {Shruti Baikerikar} } @article {868, title = {A Search for Mosquito Larvicidal Compounds by Blocking the Sterol Carrying Protein, AeSCP-2, through Computational Screening and Docking Strategies}, journal = {Pharmacognosy Research}, volume = {2}, year = {2010}, month = {September 2010}, pages = {247-253}, type = {Original Article}, chapter = {247}, abstract = {

Background: Sterol is a very vital compound for most of the insects and mosquitoes to complete their life cycle. Unfortunately mosquitoes cannot synthesize the sterol, it depends on mammals for the same. Mosquitoes take the sterol from the plant decays during their larval stage in the form of phytosterol, which is then converted to cholesterol for further growth and reproduction. This conversion occurs with the help of the sterol carrier protein 2(SCP2). Methods: Mosquito populations are controlled by plant-based inhibitors, which inhibit sterol carrier protein (SCPI-Sterol carrier protein inhibitor) activity. In this article, we explain the methods of inhibiting Aedes aegypti SCP2 by insilico methods including natural inhibitor selection and filtrations by virtual screening and interaction studies. Results: In this study protein-ligand interactions were carried out with various phytochemicals, as a result of virtual screening Alpha-mangostin and Panthenol were found to be good analogs, and were allowed to dock with the mosquito cholesterol carrier protein AeSCP-2. Conclusion: Computational selections of SCPIs are highly reliable and novel methods for discovering new and more effective compounds to control mosquitoes.

}, keywords = {Computational screening, Docking, Mosquito sterol carrier protein, Phytochemicals, SCPI}, doi = {10.4103/0974-8490.69126}, author = {R Barani Kumar and B Shanmugapriya and K Thiyagesan and S Raj Kumar and Suresh M. Xavier} }