@article {1376, title = {Anthelmintic Activity of Hypericum japonicum Thunb.: An in vitro and in silico Studies}, journal = {Pharmacognosy Research}, volume = {17}, year = {2025}, month = {January 2025}, pages = {283-294}, type = {Original Article}, chapter = {283}, abstract = {

Background: Hypericum japonicum Thunb. is a vital medicinal plant in Northeast India, traditionally used by tribal communities to treat helminth infections with leaf extracts. Objectives: The present study investigates the in vitro and in silico studies of anthelmintic activity of H. japonicum. Materials and Methods: The anthelmintic activity was tested on Paramphistomum sp. with a test dose of 5 mg/mL to see the paralysis and death times. Phytocompounds were identified using GC-MS technique. 5 key enzymes-Alkaline Phosphatase (ALP), Acid Phosphatase (ACP), malate-and lactate dehydrogenase, and acetylcholinesterases were assayed using standard protocol. Furthermore, identified compounds were studied for their binding activity with the enzymes. Results: Diethyl ether extract of H. japonicum showed the most potent anthelmintic activity against Paramphistomum sp. in the present study. GC-MS analysis identified 12 compounds in the diethyl ether extract. Of the five enzymes studied, ALP showed highest reduction (42.59\%) and the least was found in ACP (16.21\%) compared to control. Molecular docking observed strongest binding affinity between compound-2 and AchE (-6.73 kcal/mol) followed by ALP, ACP, and MDH enzymes. Conclusion: The findings suggest that Hypericum japonicum could be a potential source of anthelmintic agents, warranting further studies to elucidate its exact mechanism of action.

}, keywords = {Anthelmintic, GC-MS, Hypericum japonicum, Molecular docking, Molecular dynamics}, doi = {10.5530/pres.20252026}, author = {Mritunjoy Kumar Roy and Ananta Swargiary} } @article {1385, title = {Exploring the Therapeutic Potential of Plectranthus amboinicus: LC-MS Profiling and Molecular Docking Insights}, journal = {Pharmacognosy Research}, volume = {17}, year = {2025}, month = {April 2025}, pages = {552-561}, type = {Original Article}, chapter = {552}, abstract = {

Introduction: Plectranthus amboinicus is noted for its diverse phytochemical profile, which includes various semi-polar compounds and significant secondary metabolites. These compounds may offer therapeutic benefits for diabetes management. Objectives: This study investigates the anti-diabetic potential of phytoconstituents from Plectranthus amboinicus by utilizing both Liquid Chromatography-Mass Spectrometry (LC-MS) and molecular docking techniques. Materials and Methods: The study employed LC-MS to identify and analyze the phytoconstituents in Plectranthus amboinicus, providing detailed separation and detection of its bioactive compounds. Molecular docking simulations were conducted to evaluate how these phytoconstituents interact with diabetes-related target proteins, specifically alpha-amylase and alpha-glucosidase. The docking process involved 2 main steps: pose prediction to determine the ligand{\textquoteright}s conformation and positioning and scoring to assess binding affinity. Results: LC-MS analysis identified several key bioactive compounds in Plectranthus amboinicus. Molecular docking studies showed that these compounds interact specifically with alpha-amylase and alpha-glucosidase, indicating potential effectiveness in inhibiting these enzymes. Conclusion: The integration of LC-MS and molecular docking provides a robust methodology for discovering and characterizing potential anti-diabetic agents in Plectranthus amboinicus. The present investigation involves the LC-MS analysis and in silico study that aims to investigate the interaction between alpha-amylase, alpha-glucosidase, and the compounds (ligands) derived from Coleus amboinicus. This study underscores the therapeutic potential of its phytoconstituents and highlights the importance of combining analytical and computational approaches in the development of new diabetes treatments.

}, keywords = {Alpha-amylase, Alpha-glucosidase, Diabetes, Drug Discovery, LC-MS, Molecular docking, Phytoconstituents, Plectranthus amboinicus}, doi = {10.5530/pres.20251961}, author = {Shaeena MH and Bharathi DR} } @article {1228, title = {In silico and Biological Screening of Phytochemicals against NMDA Receptor for Alzheimer{\textquoteright}s Disease Therapeutics}, journal = {Pharmacognosy Research}, volume = {16}, year = {2024}, month = {April 2024}, pages = {244-253}, type = {Original Article}, chapter = {244}, abstract = {

Background: Alzheimer{\textquoteright}s Disease (AD), characterized by irreversible neurodegeneration and cognitive decline, lacks a definitive cure, and current medications merely alleviate symptoms. Cognitive manifestations in AD are linked to disrupted glutamatergic neurotransmission, where β-Amyloid (A) accumulation at specific synapses interacts with glutamine synthetase, causing enzyme inactivation and subsequent NMDA signalling impairment. Dysregulation of glutamine synthetase leads to NMDA receptor hyper activation, resulting in neuronal damage and cell death. Aim: The focus of this investigation is on N-Methyl D-Aspartate (NMDA) receptors, which belong to the ionotropic glutamate receptor family and play vital roles in various physiological and pathological processes such as neuron development, synaptic plasticity, and central nervous system learning and memory. This study seeks to analyze target data to differentiate between effective and ineffective options for virtual screening. Utilizing this information, the study aims to generate a novel or enhanced reaction product. Materials and Methods: Computational embedding was employed to explore interactions between NMDA receptors and phytoconstituents of selected plants, including Amla, Shankhapushpi, Giloy, Ashwagandha, and Turmeric. ADMET descriptions for well-known botanical compounds were also scrutinized. Results: Structural analysis of 75 compounds derived from selected phytochemicals was conducted based on molecular properties. Key compounds were identified, and additional ADMET properties were evaluated. Quercetin emerged as the top-ranking compound based on shear score, shear strength, and molecular interactions with NMDA receptors. Conclusion: This computational study identifies specific plants as potential NMDA receptor antagonists, offering promise for mitigating Alzheimer{\textquoteright}s disease symptoms in the future.

}, keywords = {ADMET descriptions, Alzheimer{\textquoteright}s disease, Computational embedding, Dock ligands, Molecular docking, N-methyl-D-aspartate-receptor, Quercetin.}, doi = {10.5530/pres.16.2.31}, author = {Bhushan Arun Baviskar and Sharada Laxman Deore and Bhavana Ashok Shende and Somshekhar Khadabadi and Anjali Ashokrao Kide} } @article {1204, title = {Exploring the Ameliorative Role of Equisetum diffusum D. Don Whole-Plant Methanolic-extract in Acute Inflammation and Molecular Docking Analysis of GC-MS-identified Phytocompounds with Few Prominent Inflammatory Markers/Cytokines for Inspecting the Potent}, journal = {Pharmacognosy Research}, volume = {16}, year = {2023}, month = {December 2023}, pages = {82-97}, type = {Original Article}, chapter = {82}, abstract = {

Background: Equisetum diffusum D. Don (Fam. Equisetaceae), an important medicinal pteridophyte species has been traditionally used in the treatment of bone fracture, bone dislocation, and arthritis by various tribal communities of India. Objectives: To validate the potent anti-inflammatory properties of the whole plant methanolic-extract (EDME) using in silico, in vitro, and in vivo strategies. Materials and Methods: The EDME was characterized through total phenolic, flavonoid, tannin, saponin content and five antioxidant assays. The GC-MS analysis was done to screen the active phyto-constituents followed by in silico molecular docking studies with inflammatory markers. The in vitro anti-inflammatory activity was assessed by measuring protein denaturation-inhibition test, heat-induced and hypotonicity-induced haemolysis test. Carrageenan-induced paw-edema test was used to determine the in vivo anti-inflammatory activity of EDME. Results: Our results showed quite higher tannin content in EDME compared to saponin content, and showed satisfactory phenol and flavonoid contents. From the antioxidant survey, it was found that EDME has the highest activity against ABTS radical and the least against superoxide radical. Furthermore, GC-MS analysis of EDME reported the presence of 47 phyto-compounds, out of which few compounds showed good inhibition against Cyclooxygenase-2 (Cox-2) and IL-6 compared to standard NSAIDs, in molecular docking analysis. In vitro anti-inflammatory studies indicated that EDME inhibits protein denaturation, heat-induced, and hypotonicity-induced haemolysis significantly (p\<0.001) compared to standard drugs. The in vivo anti-inflammatory study of the plant showed 52.26\% and 73.36\% reduction in paw-edema in both protective-dose groups respectively, when compared to the carrageenan control group. Conclusion: Our findings established the anti-inflammatory roles of the whole plant methanolic extract of Equisetum diffusum on strong ground which may lead to drug development for the treatment of inflammation-related complications.

}, keywords = {Carrageenan, Equisetum diffusum, GC-MS, Inflammation, Molecular docking, Paw edema.}, doi = {10.5530/pres.16.1.11}, author = {Sourav Sarkar and Debabrata Modak and Md Salman Haydar and John Johnros Georrge and Soumen Bhattacharjee} } @article {1012, title = {Virtual Screening of Fargesin Analogs as Candidates as Inhibitors of Aedes aegypti Sterol Carrier Protein}, journal = {Pharmacognosy Research}, volume = {14}, year = {2022}, month = {December 2021}, pages = {12-18}, type = {Original Article}, chapter = {12}, abstract = {

Background: Fargesin is a natural product that was identified by our group in previous work as a potent ligand of the sterol-binding protein-2 (SCP-2) of Aedes aegypti, the mosquito that which causes the propagation of diseases such as zika, dengue, Chikungunya, and yellow fever. Objectives: propose structural analogs synthetically accessible to be evaluated by molecular docking, preserving the fargesin privileged group{\textquoteright}s benzodioxol and methoxybenzene, with different spacer groups. Materials and Methods: Structures were obtained in PubChem{\textregistered} and SciFinder{\textregistered} databases, in .sdf format. Chemical structures were converted to pdbqt format by the OpenBabel GUI{\textregistered} program. Macromolecular target SCP-2 (PDB ID: 1PZ4) was extracted from the RSCB-PDB{\textregistered} platform, and molecular docking was performed using the Autodock vina program. The target binding site was defined based on the crystallographic ligand (palmitic acid), with grid box dimensions 16x12x18 {\r A}. Results: The database built had 1231 molecules, with molecules that had binding energy lower than -6.9 Kcal/mol considered valid results. Thus, of the 447 molecules that were most favorable, the best results were for the compounds: 188 (-12.6 Kcal/mol), 350 (-12.6 Kcal/mol), 351 (-12.3 Kcal/mol), 773 (-12.3 Kcal/mol) and 831 (-12.1 Kcal/mol). Conclusion: The results of this paper showed that isoflavonoids synthetically acessible are promising candidates for larvicidal agents, which corroborates with other published data from our research group and encourages experimental investigations.

}, keywords = {Aedes aegypti, Fargesin, Isoflavonoids, Molecular docking, Synthetic Analogs.}, doi = {10.5530/pres.14.1.3}, url = {https://phcogres.com/fulltext/v14i1/105530pres1413.html}, author = {Sammya Yasmin EM De Lima and Anderson Roberto Nery Da Silva and C{\'\i}ntia Emi Yanaguibashi Leal and Edilson B De Alencar Filho} } @article {86, title = {Amentoflavone, New Hope against SARS-CoV-2: An Outlook through its Scientific Records and an in silico Study}, journal = {Pharmacognosy Research}, volume = {13}, year = {2021}, month = {June 2021}, pages = {149-157}, type = {Original Article}, chapter = {149}, abstract = {

Background: The plant-derived bioflavonoid amentoflavone has many important biological activities, among them remarkable antiviral effects, even against severe acute respiratory syndrome Coronavirus (SARS-CoV). It inhibits severe acute respiratory syndrome coronavirus (SARS-CoV) with an IC50 value of 8.3 μM. TMPRSS-2 activity is now thought to be the only factor necessary for cell entry and viral pathogenesis). In comparison, 3CLPRO is needed for COVID-19 replication and maturation during its life cycle. Aim: This study aims to perform an in silico study on amentoflavone activity against structural and non-structural severe acute respiratory syndrome coronavirus (SARS-CoV)-2 3-chymotrypsin-like protease (3CLPRO) and human transmembrane protease serine 2 (TMPRSS-2) proteins. Materials and Methods: Molecular docking studies were carried out using compounds against 3CLPRO and TMPRSS-2 proteins through the Swiss model, Uniport, PROCHECK, Swiss PDB viewer, PyMol, PyRx, and Desmond (Schr{\"o}dinger package) computerized software. Results: Amentoflavone showed strong interactions -9.5 and -7.4 kcal/mol with 3CLPRO and TMPRSS2 proteins, respectively. In any case, it had higher binding affinities than currently approved antiviral drugs, which are underutilized in coronavirus disease (COVID-19). Conclusion: Amentoflavone may be one of the potential leads (drug candidate) to fight human coronavirus, including SARS-CoV-2. Further in vivo studies are needed to support the findings of this study.

}, keywords = {3CLPRO, Amentoflavone, Antiviral potential, COVID-19, Molecular docking, Phenolic compounds, SARS-CoV-2, TMPRSS-2}, doi = {10.5530/pres.13.3.7}, author = {Rajib Hossain and Muhammad Torequl Islam and Pranta Ray and Divya Jain and Abu Saim Mohammad Saikat and Lutfun Nahar and Anupam Das Talukdar and Satyajit Sarker and Seyed Abdulmajid Ayatollahi and Miquel Martorell and Farzad Kobarfard and Nat{\'a}lia Cruz-Martins and Khattab Al-Khafaji and Anca Oana Docea and Daniela Calina} } @article {84, title = {Phytochemical Analysis, Antidiabetic Potential and in-silico Evaluation of Some Medicinal Plants}, journal = {Pharmacognosy Research}, volume = {13}, year = {2021}, month = {June 2021}, pages = {140-148}, type = {Original Article}, chapter = {140}, abstract = {

Background: The increasing frequency of diabetes patients and the reported side effects of commercially available anti-hyperglycemic drugs have gathered the attention of researchers towards the search for new therapeutic approaches. Inhibition of activities of carbohydrate hydrolyzing enzymes is one of the approaches to reduce postprandial hyperglycemia by delaying digestion and absorption of carbohydrates. Objectives: The objective of the study was to investigate phytochemicals, antioxidants, digestive enzymes inhibitory effect, and molecular docking of potent extract. Materials and Methods: In this study, we carry out the substratebased α-glucosidase and α-amylase inhibitory activity of Asparagus racemosus, Bergenia ciliata, Calotropis gigantea, Mimosa pudica, Phyllanthus emblica, and Solanum nigrum along with the determination of total phenolic and flavonoids contents. Likewise, the antioxidant activity was evaluated by measuring the scavenging of DPPH radical. Additionally, antibacterial activity was also studied by Agar well diffusion method. Molecular docking of bioactive compounds from B. ciliata was performed via AutoDock vina. Results: B. ciliata, M. pudica, and P. emblica exhibit significant inhibitory activity against the α-glucosidase and α-amylase with IC50 (μg/ml) of (2.24 {\textpm} 0.01, 46.19 {\textpm} 1.06), (35.73 {\textpm} 0.65, 99.93 {\textpm} 0.9) and (8.12 {\textpm} 0.29, no significant activity) respectively indicating a good source for isolating a potential drug candidate for diabetes. These plant extracts also showed significant antioxidant activity with the IC50 ranges from 13.2 to 26.5 μg/mL along with the significant antibacterial activity towards Staphylococcus aureus and Klebsiella pneumonia. Conclusion: Bergenia extract appeared to be a potent α-glucosidase and α-amylase inhibitor. Further research should be carried out to characterize inhibitor compounds.

}, keywords = {Diabetes, Medicinal plants, Molecular docking, α-Amylase, α-Glucosidase}, doi = {10.5530/pres.13.3.6}, author = {Basanta Kumar Sapkota and Karan Khadayat and Bikash Adhikari and Darbin Kumar Poudel and Purushottam Niraula and Prakriti Budhathoki and Babita Aryal and Kusum Basnet and Mandira Ghimire and Rishab Marahatha and Niranjan Parajuli} } @article {298, title = {Dual Anti-cholinesterase Activity of Ajoene by In silico and In vitro Studies}, journal = {Pharmacognosy Research}, volume = {10}, year = {2018}, month = {April 2018}, pages = {225-229}, type = {Original Article}, chapter = {225}, abstract = {

The two major forms of cholinesterase enzymes found in the mammalian brain are acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE). BuChE usually found mainly in glial cells and neuron in normal physiological condition, whereas AChE found near nerve synapse and axons, both are involved in the breakdown of acetylcholine (ACh) in the brain. The dual inhibition of these enzymes is considered as a promising strategy for the treatment of a neurological disorder such as Alzheimer{\textquoteright}s disease, senile dementia, ataxia, and myasthenia gravis. The objective is to study the dual anticholinesterase activity of ajoene using in silico and in vitro methods. The anticholinesterase activity of ajoene was evaluated using Ellman{\textquoteright}s assay, and molecular docking was performed on Schr{\"o}dinger suite software. The present study demonstrated ajoene ([E, Z]-4, 5, 9-trithiadodeca-1, 6, 11-triene-9-oxide) inhibited both AChE and BuChE in a concentration-dependent manner. The IC50 value of ajoene was 2.34 mM for AChE and 2.09 mM for BuChE. Kinetic studies showed mixed noncompetitive inhibition of AChE and uncompetitive inhibition of BuChE. Molecular docking studies revealed that ajoene interacts hydrophobically with catalytic residues of AChE while in case of BuChE the interaction is through noncatalytic binding site residues. Ajoene exhibits dual inhibitory activity against both AChE and BuChE enzymes.

}, keywords = {Acetylcholinesterase, Ajoene, Alzheimer{\textquoteright}s diseases, Butyrylcholinesterase, Molecular docking}, doi = {10.4103/pr.pr_140_17}, author = {Shivani Kumar and Sayan Chatterjee and Suresh Kumar} } @article {321, title = {Antiprotozoal Activities of Tiliroside and other Compounds from Sphaeralcea angustifolia (Cav.) G. Don}, journal = {Pharmacognosy Research}, volume = {9}, year = {2017}, month = {April 2017}, pages = {133-137}, type = {Original Article}, chapter = {133}, abstract = {

Background: Sphaeralcea angustifolia (Malvaceae) is extensively used in Mexican traditional medicine for the treatment of gastrointestinal disorders such as diarrhea and dysentery. Objective: The current study was to validate the traditional use of S. angustifolia for the treatment of diarrhea and dysentery on biological grounds using in vitro antiprotozoal activity and computational experiments. Materials and Methods: The ethanol extract, subsequent fractions, flavonoids, phenolic acids, and a sterol were evaluated on Entamoeba histolytica and Giardia lamblia trophozoites. Moreover, molecular docking studies on tiliroside were performed; it was tested for its affinity against pyruvate:ferredoxin oxidoreductase (PFOR) and fructose-1,6-bisphosphate aldolase (G/FBPA), two glycolytic enzymes of anaerobic protozoa. Results: Bioassay-guided fractionation of extract of the aerial parts of S. angustifolia gives tiliroside and apigenin, caffeic acid, protocatechuic acid, and β-sitosterol. The in vitro antiprotozoal assay showed that tiliroside was the most potent antiprotozoal compound on both protozoa with 50\% inhibitory concentration values of 17.5 μg/mL for E. histolytica and 17.4 μg/mL for G. lamblia. Molecular docking studies using tiliroside showed its probable antiprotozoal mechanism with PFOR and G/FBPA. In both cases, tiliroside showed high affinity and inhibition constant theoretic for PFOR (lowest free binding energy from -9.92 kcal/mol and 53.57 μM, respectively) and G/FBPA (free binding energy from -7.17 kcal/mol and 55.5 μM, respectively), like to metronidazole, revealing its potential binding mode at molecular level. Conclusion: The results suggest that tiliroside seems to be a potential antiprotozoal compound responsible for antiamoebic and antigiardial activities of S. angustifolia. Its in vitro antiprotozoal activities are in good agreement with the traditional medicinal use of S. angustifolia in gastrointestinal disorders such as diarrhea and dysentery.

}, keywords = {6-bisphosphate aldolase, Antiprotozoal activity, Fructose-1, Gastrointestinal disorders, Molecular docking, Pyruvate:ferredoxin oxidoreductase, Sphaeralcea angustifolia, Tiliroside}, doi = {10.4103/0974-8490.204644}, author = {Fernando Calzada and Jose Correa Basurto and Elizabeth Barbosa and Claudia Velazquez} }