Phenol and chromone compounds for in silico inhibition of nsP2 and nsP3 of Chikungunya virus

Joan Petrus Oliveira Lima; Caio Henrique Alexandre Roberto; Matheus Nunes da Rocha; Victor Moreira de Oliveira; Rafael Melo Freire; Ralph Santos-Oliveira; Emmanuel Silva Marinho; Pedro de Lima Neto; Pierre Basílio Almeida Fechine

doi:10.1016/j.pscia.2025.100084

Phenol and chromone compounds for in silico inhibition of nsP2 and nsP3 of Chikungunya virus

Joan Petrus Oliveira Lima
, Caio Henrique Alexandre Roberto
, Matheus Nunes da Rocha
, Victor Moreira de Oliveira
, Rafael Melo Freire
, Ralph Santos-Oliveira
, Emmanuel Silva Marinho
, Pedro de Lima Neto
, Pierre Basílio Almeida Fechine

Federal University of Ceará
Universidade Estadual do Ceará
Laboratory of Nanoradiopharmaceuticals and Synthesis of Novel Radiopharmaceuticals

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The rising concern about neglected tropical diseases imposes a global challenge, in this sense, this work brings 12 potential candidates based on chromone and phenol compounds to inhibit nsP2 and nsP3 of the Chikungunya virus (CHIKV), through molecular docking and ADMET evaluation. The molecular docking simulations for the nsP2 showed mild binding, in the nsP3 all the derivatives presented −6 kcal/mol binding affinity and interacts with crucial residues in the replication cycle of CHIKV, the 5 best were chosen as the main derivatives for absorption, distribution, metabolism, excretion and toxicity (ADMET) evaluation). The ADMET results show high drug-likeness values, with good oral and intestinal absorption, excretion, distribution and toxicity, with moderate (Der9 to Der12) and poor (Der8) metabolism. Therefore, the 5 derivatives are potential candidates to treat chikungunya.

Original language	English
Article number	100084
Journal	Pharmaceutical Science Advances
Volume	3
DOIs	https://doi.org/10.1016/j.pscia.2025.100084
State	Published - Dec 2025

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 3 Good Health and Well-being

Keywords

Chikungunya virus
Daldinia
Molecular docking
Natural products
Neglected tropical disease

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10.1016/j.pscia.2025.100084

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Oliveira Lima, J. P., Alexandre Roberto, C. H., Nunes da Rocha, M., Moreira de Oliveira, V., Freire, R. M., Santos-Oliveira, R., Marinho, E. S., de Lima Neto, P., & Almeida Fechine, P. B. (2025). Phenol and chromone compounds for in silico inhibition of nsP2 and nsP3 of Chikungunya virus. Pharmaceutical Science Advances, 3, Article 100084. https://doi.org/10.1016/j.pscia.2025.100084

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title = "Phenol and chromone compounds for in silico inhibition of nsP2 and nsP3 of Chikungunya virus",

abstract = "The rising concern about neglected tropical diseases imposes a global challenge, in this sense, this work brings 12 potential candidates based on chromone and phenol compounds to inhibit nsP2 and nsP3 of the Chikungunya virus (CHIKV), through molecular docking and ADMET evaluation. The molecular docking simulations for the nsP2 showed mild binding, in the nsP3 all the derivatives presented −6 kcal/mol binding affinity and interacts with crucial residues in the replication cycle of CHIKV, the 5 best were chosen as the main derivatives for absorption, distribution, metabolism, excretion and toxicity (ADMET) evaluation). The ADMET results show high drug-likeness values, with good oral and intestinal absorption, excretion, distribution and toxicity, with moderate (Der9 to Der12) and poor (Der8) metabolism. Therefore, the 5 derivatives are potential candidates to treat chikungunya.",

keywords = "Chikungunya virus, Daldinia, Molecular docking, Natural products, Neglected tropical disease",

author = "\{Oliveira Lima\}, \{Joan Petrus\} and \{Alexandre Roberto\}, \{Caio Henrique\} and \{Nunes da Rocha\}, Matheus and \{Moreira de Oliveira\}, Victor and Freire, \{Rafael Melo\} and Ralph Santos-Oliveira and Marinho, \{Emmanuel Silva\} and \{de Lima Neto\}, Pedro and \{Almeida Fechine\}, \{Pierre Bas{\'i}lio\}",

note = "Publisher Copyright: {\textcopyright} 2025 The Authors",

year = "2025",

month = dec,

doi = "10.1016/j.pscia.2025.100084",

language = "English",

volume = "3",

journal = "Pharmaceutical Science Advances",

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T1 - Phenol and chromone compounds for in silico inhibition of nsP2 and nsP3 of Chikungunya virus

AU - Oliveira Lima, Joan Petrus

AU - Alexandre Roberto, Caio Henrique

AU - Nunes da Rocha, Matheus

AU - Moreira de Oliveira, Victor

AU - Freire, Rafael Melo

AU - Santos-Oliveira, Ralph

AU - Marinho, Emmanuel Silva

AU - de Lima Neto, Pedro

AU - Almeida Fechine, Pierre Basílio

PY - 2025/12

Y1 - 2025/12

N2 - The rising concern about neglected tropical diseases imposes a global challenge, in this sense, this work brings 12 potential candidates based on chromone and phenol compounds to inhibit nsP2 and nsP3 of the Chikungunya virus (CHIKV), through molecular docking and ADMET evaluation. The molecular docking simulations for the nsP2 showed mild binding, in the nsP3 all the derivatives presented −6 kcal/mol binding affinity and interacts with crucial residues in the replication cycle of CHIKV, the 5 best were chosen as the main derivatives for absorption, distribution, metabolism, excretion and toxicity (ADMET) evaluation). The ADMET results show high drug-likeness values, with good oral and intestinal absorption, excretion, distribution and toxicity, with moderate (Der9 to Der12) and poor (Der8) metabolism. Therefore, the 5 derivatives are potential candidates to treat chikungunya.

AB - The rising concern about neglected tropical diseases imposes a global challenge, in this sense, this work brings 12 potential candidates based on chromone and phenol compounds to inhibit nsP2 and nsP3 of the Chikungunya virus (CHIKV), through molecular docking and ADMET evaluation. The molecular docking simulations for the nsP2 showed mild binding, in the nsP3 all the derivatives presented −6 kcal/mol binding affinity and interacts with crucial residues in the replication cycle of CHIKV, the 5 best were chosen as the main derivatives for absorption, distribution, metabolism, excretion and toxicity (ADMET) evaluation). The ADMET results show high drug-likeness values, with good oral and intestinal absorption, excretion, distribution and toxicity, with moderate (Der9 to Der12) and poor (Der8) metabolism. Therefore, the 5 derivatives are potential candidates to treat chikungunya.

KW - Chikungunya virus

KW - Daldinia

KW - Molecular docking

KW - Natural products

KW - Neglected tropical disease

UR - https://www.scopus.com/pages/publications/105014957428

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DO - 10.1016/j.pscia.2025.100084

M3 - Article

AN - SCOPUS:105014957428

SN - 2773-2169

VL - 3

JO - Pharmaceutical Science Advances

JF - Pharmaceutical Science Advances

M1 - 100084

ER -

Phenol and chromone compounds for in silico inhibition of nsP2 and nsP3 of Chikungunya virus

Abstract

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Keywords

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