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Breast cancer (Bca) causes the highest rate of mortality in females owing to the out-of-control cell division in breast cells. In this work, we perform an in-silico screening based on molecular docking and molecular dynamic of curcumin derivatives against ERα. In this study, we carry out, molecular docking of fifty (50) curcumin derivatives having anticancer potential by using virtual screening tools. Ten (10) ligands were selected based on binding energy ranged from (-7.4 kcal/mol to -9 kcal/mol), lower values of inhibition constant (0.23µmol to 3.59µmol), and visualisation of intermolecular interactions. Additionally, we also assess ADMET properties of selected ligands for prediction of their toxicity and drug-likeness. The molecular dynamic simulations (MD) including RMSD, RMSF, Rg, SASA, number of H-bonds and MM-PBSA binding free energy results showed that ligand L2 and L8 bind to estrogen protein ERα more proficiently with good stability over 120 ns. These results suggest lead anticancer compounds L2 (Salicylidenecurcumin) and L8 (Curcumin difluorinated) are the most promising inhibitor against ERα of Bca with ∆Gbind values of (-2.939 and -4.369) kcal/mol. we expect that our findings will evoke the scientific community to further do in-vitro and in-vivo investigations for screened curcumin derivatives against ERα of Bca. [ABSTRACT FROM AUTHOR]

Charge transport and electronic character of fluorophore chalcogenides 4,4-Difluoro-8-(-XC4H3)-4-bora-3a,4a-diaza-s-indacene (X = O, S, Se) (BODIPY) derivatives were examined at the molecular level. The effect of chalcogenides was investigated on the transfer integrals, electron affinity (EA), frontier molecular orbitals (FMO), ionisation energy (IE), intrinsic mobility along with reorganisation energies. The ring dissimilarities within 4,4-difluoro-8-(-XC4H3)-4-bora-3a,4a-diaza-s-indacene (X = O, 2-/3-furyl (Comp1/Comp4)); (X = S, 2-/3-thienyl (Comp2/Comp4)) and (X = Se, 2-/3-selenenyl (Comp3/Comp6)) were compared systematically. Among BODIPY chalcogenides derivatives, 2-furyl substitution is more beneficial compared with 2-thienyl, 2-selenenyl and 3-furyl as the prior moiety significantly increases intrinsic hole mobility. The –S or –Se substitution at 2- or 3- position in place of –O at equivalent position reduces the structural polarisation from neutral to cation resulting in reduced hole reorganisation energies. The doping of –S or –Se at 2-position decreases the hole transfer integral in comparison to 2-furyl-substituted derivative. The effect of chalcogen atoms on 2- or 3- position is not so significant on the HOMO/LUMO energy levels. It is expected that –O doping at 2-position in furyl is supporting p-type charge transport channel. These results demonstrated that the studied BODIPY derivatives would be efficient hole transfer materials to be used in organic semiconductor devices. [ABSTRACT FROM AUTHOR]