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

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.