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In vitro and in silico evaluation of fluorinated diphenylamine chalcone derivatives as potential antimalarial and anticancer agents
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In vitro and in silico evaluation of fluorinated diphenylamine chalcone derivatives as potential antimalarial and anticancer agents
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Journal Article
In vitro and in silico evaluation of fluorinated diphenylamine chalcone derivatives as potential antimalarial and anticancer agents
2025
Overview
A series of novel diphenylamine fluorinated chalcone derivatives (
B1
–
B10
) were synthesized and characterized using
1
H and
13
C NMR, IR, and MS, and purity was determined using HPLC. The compounds were evaluated for their antimicrobial, antimalarial, and anticancer activities, with Chloramphenicol, Griseofulvin, and 5-Fluorouracil serving as standard reference drugs. Notably,
B6
exhibited excellent antifungal activity, comparable to that of the standard drug Griseofulvin. Compounds
B3
and
B5
showed strong antimalarial effects against
Plasmodium falciparum
. Both
B3
and
B5
exhibit substantial cytotoxicity against HeLa cells, with IC
50
values of 24.53 µg/ml for
B5
and 32.42 µg/ml for
B3
. These results clearly demonstrate that both compounds outperform the standard drug 5-Fluorouracil, establishing their strong potential as effective alternatives in cancer therapy. Molecular docking studies revealed that
B3
and
B6
effectively interacted with the active site of
Falcilysin
, while
B5
and
B7
showed favourable binding to proteins
6GUE
and
2 × 7 F
. Molecular dynamics simulations confirmed the stability of
B3
and
B6
with
P. falciparum
, while
B5
and
B3
exhibited promising interactions with
6GUE
and
2X7F
. These results suggest that compounds
B3
and
B5
are potential lead candidates for developing novel antimicrobial, antimalarial, and anticancer therapies.
Publisher
Nature Publishing Group UK,Nature Publishing Group,Nature Portfolio
Subject
/ 631/67
/ 639/638
/ Antimalarials - chemical synthesis
/ Antimalarials - pharmacology
/ Antineoplastic Agents - chemical synthesis
/ Antineoplastic Agents - chemistry
/ Antineoplastic Agents - pharmacology
/ Cancer
/ Diphenylamine - analogs & derivatives
/ Diphenylamine - pharmacology
/ Fluorinated diphenylamine Chalcones
/ Humanities and Social Sciences
/ Humans
/ In vitro biological evaluation
/ Malaria
/ Methoxy functional group (-OCH3)
/ Molecular Docking Simulation
/ Molecular Dynamics Simulation
/ Plasmodium falciparum - drug effects
/ Science
