@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 {1345, title = {In silico Exploration of Gmelina asiatica for Multitarget Neuroprotection in Alzheimer{\textquoteright}s Disease}, journal = {Pharmacognosy Research}, volume = {17}, year = {2025}, month = {January 2025}, pages = {115-125}, type = {Original Article}, chapter = {115}, abstract = {

Background: Gmelina asiatica, commonly known as Asian Bushbeach, has traditionally been used for neurological disorders. Objective: To identify the phytoconstituents activity in Alzheimer{\textquoteright}s disease through in silico approach. Materials and Methods: The following targets AChE, BACE1, GSK-3, and TACE1 were selected based on AD pathophysiology for in silico studies. The listed phytoconstituents were docked and MD simulations were carried out using Auto Dock and Desmond-maestro, respectively. Further, DFT studies were performed using Gaussview software. Results: Among all listed ligands, isorhoifolin was identified as the most effective compound based on binding scores of AChE (-10.9 kcal/mol), BACE1 (-10.2 kcal/mol), GSK-3 (-9.7 kcal/mol), and TACE1 (-9 kcal/mol). Further, molecular dynamics simulations of BACE1-isorhoifolin and AChE-isorhoifolin complexes demonstrated stability for up to 200 ns. Density Functional Theory (DFT) studies indicated isorhoifolin have energy gap of -0.162 eV along with that electrostatic potential surface map indicates its good reactivity and charge distribution. Additionally, ADMET analysis confirmed that isorhoifolin have drug-likeness properties and safe for human biological system. Conclusion: These study findings suggest that isorhoifolin from Gmelina asiatica may have potential anti-Alzheimer{\textquoteright}s activity meriting further biological evaluations.

}, keywords = {Alzheimer{\textquoteright}s disease, DFT, G. asiatica, Isorhoifolin, Molecular dynamics, Multitargeted approach}, doi = {10.5530/pres.20251950}, author = {Komal Rajesh Andarghiske and Kancharla Bhanukiran and Rasha Ksirri and Siva Hemalatha} } @article {1180, title = {Phytochemical Crosstalk in Indian Gooseberry Preparation to Explain Therapeutic Potentials of Dietary Supplements}, journal = {Pharmacognosy Research}, volume = {15}, year = {2023}, month = {October 2023}, pages = {716-726}, type = {Original Article}, chapter = {716}, abstract = {

Background: The therapeutic properties of phytochemicals found in medicinal plants, as well as in dietary plants and herbs, have had a significant impact on the development of several herbal remedies for a range of ailments. Amalaki churna, a well-known ayurvedic composition, has been traditionally used to treat a number of disorders and has been shown to have anti-inflammatory, anti-diabetic, and anti-cancer properties, among others. The presence of large number of phytochemicals in this ayurvedic formulation seems to be responsible for its diverse actions. However, little is known about the precise molecular interaction between phytochemicals and their protein targets. This study puts forward a methodical and structured approach to determine the targets for the phytochemicals recovered from the aqueous extract of Amalaki churna and to establish the phytochemical-protein cross talk occurring at the molecular level. Materials and Methods: Various phytochemicals were identified from AMCAE using spectroscopic techniques such as HPLC, NMR (1H, 13C, and 2D NMR), and UPLC-MS analysis. The phytochemical-protein cross talk was discovered utilizing network-based pharmacology, with phytochemicals serving as core nodes. Seven hub proteins were considered most important from the string network of the protein targets using variable parameters such as Degree Centrality (DCY), Closeness Centrality (CCY) and Betweenness Centrality (BCY). Molecular docking and molecular dynamic simulations were carried out to ascertain the stability of the best docked phytochemical-protein complexes. The in silico findings were further validated using c-Src kinase protein as a model. Results: In this study, we have fractionated and identified 8 phytochemicals from Amalaki churna. We were able to find a total of 387 protein targets from the Drug bank and Binding DB by using structural similarity search. A network with 273 nodes and 417 edges that was acquired from Drug Bank demonstrated the substantial cross talk between phytochemicals and their protein targets. In a similar manner, phytochemical similarity search from Binding data bank resulted in a protein-phytochemical network with 143 nodes and 275 edges. Further, seven hub proteins with most interconnectedness were selected as the top most protein targets of the phytochemicals. Molecular modelling and docking experiments show that phytochemicals fit well into the target proteins{\textquoteright} active sites. Molecular dynamic studies were used to further demonstrate the durability and stability of the protein phytochemical complexes. Phytochemicals were also shown to alter cell cycle regulation, disrupt cell survival pathways, limit cell migratory capacity, and induce apoptosis. The disruption of many cellular pathways was demonstrated using c-Src kinase as a model, in which down-regulation of the tyrosine kinase by phytochemicals led in the disruption of its downstream proteins such as Akt1, cyclin D1 and vimentin. Conclusion: Network analysis, followed by molecular docking, molecular dynamics modelling, and in vitro studies, clearly underline the importance of protein-phytochemical cross-talk.

}, keywords = {Amalaki churna, Molecular dynamics, Network pharmacology, Phytochemical, Protein enrichment}, doi = {10.5530/pres.15.4.076}, author = {Md Rafi Uz Zama Khan and Vishal Trivedi} }