Outbreaks of Monkeypox(mpox)in over 100 non-endemic countries in 2022 represented a serious global health *** a neglected disease,mpox has become a global public health issue.A42R profilinlike protein from mpox(PDB ID...
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Outbreaks of Monkeypox(mpox)in over 100 non-endemic countries in 2022 represented a serious global health *** a neglected disease,mpox has become a global public health issue.A42R profilinlike protein from mpox(PDB ID:4QWO)represents a potential new lead for drug development and may interact with various synthetic and natural *** this report,the interaction of A42R profilinlike protein with six phytochemicals found in the medicinal plant Ficus religiosa(abundant in India)was *** on the predicted and compared protein–ligand binding energies,biological properties,IC_(50) values and toxicity,two compounds,kaempferol(C-1)and piperine(C-4),were *** characteristics and quantitative structure–activity relationship(QsAR)of these two compounds were determined,and molecular dynamics(MD)simulations were *** silico examination of the kaempferol(C-1)and piperine(C-4)interactions with A42R profilin-like protein gave best-pose ligandbinding energies of–6.98 and–5.57 kcal/mol,*** predicted IC_(50) of C-1 was 7.63 lm and 82 lm for *** data indicated that kaempferol and piperine are non-mutagenic,and the QsAR data revealed that piperlongumine(5.92)and piperine(5.25)had higher log P values than the other compounds *** simulations of A42R profilin-like protein in complex with C-1 and C-4 were performed to examine the stability of the ligand–protein ***/C and C-4 showed the highest affinity and activities,they may be suitable lead candidates for developing mpox therapeutic *** study should facilitate discovering and synthesizing innovative therapeutics to address other infectious diseases.
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