Structure based screening and molecular docking with dynamic simulation of natural secondary metabolites to target RNA-dependent RNA polymerase of five different retroviruses DOI Creative Commons
Muhammad Azeem, Ghulam Mustafa, Sibtain Ahmed

и другие.

PLoS ONE, Год журнала: 2024, Номер 19(8), С. e0307615 - e0307615

Опубликована: Авг. 5, 2024

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

Язык: Английский

Structure based screening and molecular docking with dynamic simulation of natural secondary metabolites to target RNA-dependent RNA polymerase of five different retroviruses DOI Creative Commons
Muhammad Azeem, Ghulam Mustafa, Sibtain Ahmed

и другие.

PLoS ONE, Год журнала: 2024, Номер 19(8), С. e0307615 - e0307615

Опубликована: Авг. 5, 2024

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

Язык: Английский

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