Pub Date : 2025-07-23eCollection Date: 2025-09-24DOI: 10.1021/acsphyschemau.5c00042
Guilherme Colherinhas, Wesley B Cardoso
The Oropouche virus (OROV), an emerging arbovirus from the Peribunyaviridae family, represents a growing public health concern in Latin America, particularly due to its rapid urban spread and lack of specific treatments. In this study, we employed an integrated computational strategy combining molecular docking and molecular dynamics (MD) simulations to evaluate the potential of HIV protease inhibitors as candidates for repurposing against the Gc glycoprotein of OROV, a critical component in viral fusion and host cell entry. While docking initially ranked Saquinavir as the top binder, subsequent MD simulations revealed that nelfinavir and indinavir exhibited superior performance across multiple criteria, including binding energy, structural stability, center-of-mass distance maintenance, and consistent hydrogen bonding. These findings emphasize the limitations of docking-only approaches and highlight the importance of dynamic and energetic analyses for accurate inhibitor selection. The proposed computational pipeline demonstrates its value in identifying stable, high-affinity ligands and offers a promising route for accelerating drug discovery against neglected viral diseases such as OROV.
{"title":"Insights into Antiviral Candidates against Oropouche Virus: A Molecular Dynamics Study.","authors":"Guilherme Colherinhas, Wesley B Cardoso","doi":"10.1021/acsphyschemau.5c00042","DOIUrl":"10.1021/acsphyschemau.5c00042","url":null,"abstract":"<p><p>The Oropouche virus (OROV), an emerging arbovirus from the Peribunyaviridae family, represents a growing public health concern in Latin America, particularly due to its rapid urban spread and lack of specific treatments. In this study, we employed an integrated computational strategy combining molecular docking and molecular dynamics (MD) simulations to evaluate the potential of HIV protease inhibitors as candidates for repurposing against the Gc glycoprotein of OROV, a critical component in viral fusion and host cell entry. While docking initially ranked Saquinavir as the top binder, subsequent MD simulations revealed that nelfinavir and indinavir exhibited superior performance across multiple criteria, including binding energy, structural stability, center-of-mass distance maintenance, and consistent hydrogen bonding. These findings emphasize the limitations of docking-only approaches and highlight the importance of dynamic and energetic analyses for accurate inhibitor selection. The proposed computational pipeline demonstrates its value in identifying stable, high-affinity ligands and offers a promising route for accelerating drug discovery against neglected viral diseases such as OROV.</p>","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 5","pages":"549-559"},"PeriodicalIF":4.3,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12464750/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145187012","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Squire J. Booker, Stephanie L. Brock, Xiangdong Li, Géraldine Masson, Sébastien Perrier, Vivek V. Ranade, Raymond E. Schaak, Gemma C. Solomon and Shelley D. Minteer*,
{"title":"","authors":"Squire J. Booker, Stephanie L. Brock, Xiangdong Li, Géraldine Masson, Sébastien Perrier, Vivek V. Ranade, Raymond E. Schaak, Gemma C. Solomon and Shelley D. Minteer*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 4","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.7,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsphyschemau.5c00050","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144678647","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Adam H. Kensinger, Joseph A. Makowski, Mihaela Rita Mihailescu and Jeffrey D. Evanseck*,
{"title":"","authors":"Adam H. Kensinger, Joseph A. Makowski, Mihaela Rita Mihailescu and Jeffrey D. Evanseck*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 4","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.7,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsphyschemau.5c00031","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144678639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Sofía Municio, Sergio Mato, José L. Alonso, Elena R. Alonso and Iker León*,
{"title":"","authors":"Sofía Municio, Sergio Mato, José L. Alonso, Elena R. Alonso and Iker León*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 4","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":3.7,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsphyschemau.4c00108","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144678645","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-07-15eCollection Date: 2025-09-24DOI: 10.1021/acsphyschemau.5c00036
Lucas de S Silva, Guilherme Colherinhas
This study investigates the effect of anion composition on the performance of supercapacitors (SCs) using hydrated ionic liquids and graphene electrodes, focusing on comparing pure and mixed electrolytes. Systems containing [bmim] paired with NO3-, ClO4-, and Br- were evaluated to assess their impact on electric double layer (EDL) formation and electrochemical behavior. Molecular dynamics (MD) simulations were performed under varying surface polarization, focusing on interaction energies, species distribution, capacitance, and projected energy density. Capacitance values ranged from 2.30 to 2.55 μF/cm2, while energy densities varied between 5.03 and 5.58 J/g, depending on electrolyte composition. The results show that small, mobile anions like Br- promote more compact EDLs and higher capacitance, even with weak electrode interactions. NO3- contributes to interfacial organization through hydrogen bonding with water. Mixed anion systems demonstrated competitive performance, with the best results obtained by combining high ion mobility and structural organization. This suggests that hybrid electrolytes are a promising strategy for optimizing energy storage in ionic liquid-based SCs.
{"title":"Evaluation of Structural and Electrochemical Properties of Supercapacitors with Graphene Electrodes and Hydrated Pure or Mixed [bmim]-Based Ionic Liquids via Molecular Dynamics.","authors":"Lucas de S Silva, Guilherme Colherinhas","doi":"10.1021/acsphyschemau.5c00036","DOIUrl":"10.1021/acsphyschemau.5c00036","url":null,"abstract":"<p><p>This study investigates the effect of anion composition on the performance of supercapacitors (SCs) using hydrated ionic liquids and graphene electrodes, focusing on comparing pure and mixed electrolytes. Systems containing [bmim] paired with NO<sub>3</sub> <sup>-</sup>, ClO<sub>4</sub> <sup>-</sup>, and Br<sup>-</sup> were evaluated to assess their impact on electric double layer (EDL) formation and electrochemical behavior. Molecular dynamics (MD) simulations were performed under varying surface polarization, focusing on interaction energies, species distribution, capacitance, and projected energy density. Capacitance values ranged from 2.30 to 2.55 μF/cm<sup>2</sup>, while energy densities varied between 5.03 and 5.58 J/g, depending on electrolyte composition. The results show that small, mobile anions like Br<sup>-</sup> promote more compact EDLs and higher capacitance, even with weak electrode interactions. NO<sub>3</sub> <sup>-</sup> contributes to interfacial organization through hydrogen bonding with water. Mixed anion systems demonstrated competitive performance, with the best results obtained by combining high ion mobility and structural organization. This suggests that hybrid electrolytes are a promising strategy for optimizing energy storage in ionic liquid-based SCs.</p>","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 5","pages":"519-532"},"PeriodicalIF":4.3,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12464776/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145186930","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-07-10DOI: 10.1021/acsphyschemau.5c00050
Squire J. Booker, Stephanie L. Brock, Xiangdong Li, Géraldine Masson, Sébastien Perrier, Vivek V. Ranade, Raymond E. Schaak, Gemma C. Solomon and Shelley D. Minteer*,
{"title":"Introducing the Tutorial Manuscript Type at the ACS Au Community Journals","authors":"Squire J. Booker, Stephanie L. Brock, Xiangdong Li, Géraldine Masson, Sébastien Perrier, Vivek V. Ranade, Raymond E. Schaak, Gemma C. Solomon and Shelley D. Minteer*, ","doi":"10.1021/acsphyschemau.5c00050","DOIUrl":"10.1021/acsphyschemau.5c00050","url":null,"abstract":"","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"5 4","pages":"316–317"},"PeriodicalIF":4.3,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12291126/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144733640","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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