TY - JOUR
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
N1 - Publisher Copyright:
© 2025 The Authors
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
U2 - 10.1016/j.pscia.2025.100084
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 -
