IN SILICO EVALUATION OF ANTIVIRAL POTENTIAL OF EMBLICA OFFICINALIS PHYTOCONSTITUENTS TARGETING CHIKUNGUNYA VIRUS NSP3 PROTEIN

In-silico molecular design approach of some phytoconstituents from Nardostachys jatamansi as HIV/AIDS agents

In Silico Docking Analysis of Phaleria macrocarpa Fruit Phytochemicals in Inhibiting SARS-CoV-2

SARS-CoV-2 has caused significant global mortality, and while synthetic antivirals are used, their potential side effects highlight the need for safer natural alternatives. Phaleria macrocarpa contains antiviral flavonoids but remains underexplored against SARS-CoV-2. This study aimed to identify phytochemicals in P. macrocarpa fruit using GC-MS and phytochemical screening, evaluate their antiviral potential to inhibit SARS-CoV-2 through in silico docking, and assess their pharmacokinetic properties via SwissADME. Extraction was performed using maceration, followed by screening and GC-MS, which revealed flavonoids, terpenoids, phenolics, sterols, glycosides, and seven compounds, with only squalene showing antiviral activity. Thirteen compounds from databases were further analysed, yielding binding affinities ranging from -5.5 to -8.6 kcal/mol. Among these, sesamin, Mahkoside A, and Mahkoside B exhibited the strongest predicted binding interactions. These findings suggest P. macrocarpa phytochemicals may serve as natural alternatives to existing antiviral treatments, warranting further experimental validation.

Evaluation of the Antiviral Activity of Monomeric, Dimeric, and Oligomeric Flavonoids against Chikungunya and Mayaro Viruses

This study evaluated a panel of structurally diverse flavonoids, including monomeric, dimeric, and oligomeric compounds, to investigate the influence of structural complexity on antiviral activity against Chikungunya (CHIKV) and Mayaro (MAYV) viruses. CHIKV and MAYV, which are both members of the genus Alphavirus, represent a growing public health concern in Brazil. This is owing to rising arboviral infections and the potential for cotransmission by shared urban vectors. Effective control requires integrated strategies, including antivirals. Therefore, this study evaluated the cytotoxicity, antiviral activity, and in silico pharmacokinetic/toxicological profiles of nine structurally diverse compounds. Accordingly, procyanidins A2 (PA2), C1 (PC1), and genistein (GNT) displayed the most promising antiviral activity against CHIKV. Moreover, these compounds exhibited selectivity index (SI) values of 5.9, 10.4, and 2.6, with half maximal effective concentrations of 56.7, 50.2, and 64.4 μM, respectively. Furthermore, for the anti-MAYV activity, PA2 and PC1 exhibited SI values of 4.1 and 61, with EC50 values of 81.7 and 8.8 μM, respectively. In addition, GNT induced a 5-log reduction of CHIKV replication, whereas PC1 caused a 4-log reduction of MAYV replication. In virucidal assays, PA2 and PC1 nearly abolished (∼100%) CHIKV infectivity and reduced MAYV infectivity by approximately 80%.In silico analysis indicated that GNT had favorable pharmacokinetics and high toxicological safety, whereas PC1 demonstrated strong safety despite limited oral bioavailability. These results identify PC1 as the most promising candidate for future preclinical development, whereas GNT and PA2 should be considered lead compounds for further optimization strategies aimed at improving selectivity and safety profiles.

Integrated in silico screening and biophysical evaluation of three plant flavonoids interacting with Newcastle disease virus proteins.

In-silico study of active phytochemicals and molecular mechanism of Hydrocotyle javanica Thunb.in treating MDR enterobacterial infection

Enterobacterial infections being severe, with a high mortality rate, particularly affecting ICU patients, and 80% newborns. These infections have multifactorial multi-drug resistance (MDR) mechanisms, which frequently causes current antibiotic therapies to fail, mortality rate remains high, and creating an urgent need for alternative multi-targeted therapies, such as plant-derived compounds to restore clinical effectiveness. This study aims to discover novel anti enteric compounds in Hydrocotyle javanica Thunb. (H. javanica) belongs to Apiaceae family and understanding their interaction mechanism with enterobacterial infection targeted genes, using network pharmacology with in-silico docking and molecular dynamics simulation approaches. Four bioactive compounds as tetracosanoic acid, alpha-Amyrenyl acetate, stigmasterol glucoside, stigmasterol were identified as potential therapeutic agents. Most of the compounds exhibited favourable pharmacokinetic properties, complying with Lipinski’s rule, with high bioavailability score 0.85 and non-toxic profiles. In-silico antibacterial prediction indicated both bacterial and bacteriostatic activities. A total of 53 common targets were identified with network analysis revealing key hub genes including HSD11B1, PTGS2,FDFT1,CYPHA1, and AKR1C2. Functional enrichment analysis showed significant involvement in immune and inflammatory pathways, particularly calcium signaling, MAPK signaling and reactive oxygen species related pathways. The docking result showed highest binding affinity, with stigmasterol showing highest score (-10.7 kcal/mol). A 100 ns molecular dynamics simulation further confirmed the stability of the stigmasterol-protein complex, with stable RMSD values 1–2 Å, low RMSF fluctuations and consistent hydrogen bonding, indicating sustained structural integrity. The present study highlights that phytocompounds from Hydrocotyle javanica exhibit significant binding affinity toward key enterobacterial targets, along with favorable ADME and toxicity profiles. These findings suggest their potential as promising lead molecules for anti-enterobacterial drug development, warranting further experimental validation.

In silico docking and molecular dynamics simulation analysis of phytochemicals targeting human metapneumovirus fusion protein