Fighting nature with nature: antiviral compounds that target retroviruses

Siew, Zhen Yun; Asudas, Elishea; Khoo, Chia Ting; Cho, Gang Hyeon; Voon, Kenny; Fang, Chee-Mun

doi:10.1007/s00203-024-03846-3

Cited by 2 publications

(1 citation statement)

References 90 publications

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“…The urgency to increase and advance the in vivo models that both assess the efficacy of bacteriocins as antimicrobial agents and evaluate possible toxicity and side effects, which are key factors to determine their success as potential therapeutic agents in the fight against infections caused by multidrug-resistant microorganisms, has been noted. Furthermore, plant extracts, essential oils, small antimicrobial peptides of animal origin, bacteriocins, and various groups of plant compounds (triterpenoids, alkaloids, phenols, flavonoids) have shown antimicrobial and antiviral activity [ 9 , 10 ]. Many existing studies utilize in silico and in vitro testing as an initial approach to ascertain the health advantages of natural products, both with and without a carrier system.…”

Section: Covid-19 and Dermatological Manifestationsmentioning

confidence: 99%

Recent Advances in the Epidemiology of Pathogenic Agents

Chen,

Lin

2024

Pathogens

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Section: Covid-19 and Dermatological Manifestationsmentioning

confidence: 99%

Recent Advances in the Epidemiology of Pathogenic Agents

Chen,

Lin

2024

Pathogens

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Structure based screening and molecular docking with dynamic simulation of natural secondary metabolites to target RNA-dependent RNA polymerase of five different retroviruses

Azeem,

Mustafa,

Ahmed

et al. 2024

PLoS ONE

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Viral diseases pose a serious global health threat due to their rapid transmission and widespread impact. The RNA-dependent RNA polymerase (RdRp) participates in the synthesis, transcription, and replication of viral RNA in host. The current study investigates the antiviral potential of secondary metabolites particularly those derived from bacteria, fungi, and plants to develop novel medicines. Using a virtual screening approach that combines molecular docking and molecular dynamics (MD) simulations, we aimed to discover compounds with strong interactions with RdRp of five different retroviruses. The top five compounds were selected for each viral RdRp based on their docking scores, binding patterns, molecular interactions, and drug-likeness properties. The molecular docking study uncovered several metabolites with antiviral activity against RdRp. For instance, cytochalasin Z8 had the lowest docking score of –8.9 (kcal/mol) against RdRp of SARS-CoV-2, aspulvinone D (–9.2 kcal/mol) against HIV-1, talaromyolide D (–9.9 kcal/mol) for hepatitis C, aspulvinone D (–9.9 kcal/mol) against Ebola and talaromyolide D also maintained the lowest docking score of –9.2 kcal/mol against RdRp enzyme of dengue virus. These compounds showed remarkable antiviral potential comparable to standard drug (remdesivir –7.4 kcal/mol) approved to target RdRp and possess no significant toxicity. The molecular dynamics simulation confirmed that the best selected ligands were firmly bound to their respective target proteins for a simulation time of 200 ns. The identified lead compounds possess distinctive pharmacological characteristics, making them potential candidates for repurposing as antiviral drugs against SARS-CoV-2. Further experimental evaluation and investigation are recommended to ascertain their efficacy and potential.

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Fighting nature with nature: antiviral compounds that target retroviruses

Cited by 2 publications

References 90 publications

Recent Advances in the Epidemiology of Pathogenic Agents

Recent Advances in the Epidemiology of Pathogenic Agents

Structure based screening and molecular docking with dynamic simulation of natural secondary metabolites to target RNA-dependent RNA polymerase of five different retroviruses

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