Spectroscopic exploration and molecular docking analysis on interaction of synthesized schiff base ligand with serum albumins

Rudra, Suparna; Dasmandal, Somnath; Patra, Chiranjit; Mahapatra, Ambikesh

doi:10.1016/j.molstruc.2018.04.089

Cited by 22 publications

(8 citation statements)

References 41 publications

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“…Time‐resolved fluorescence is a powerful technique that can provide information on the lifetime and quantum yield of a fluorophore, as well as changes in the local environment, and it is particularly useful for studying complex mixtures and biological systems [49]. In a protein, the fluorophores undergoing decay indicate the number of exponential decays and tryptophan in HSA with three rotational isomers [50, 51]. The fluorescence lifetime decay profile and statistical parameters were used to analyze the goodness of fit, and the values agreed with the triexponential function.…”

Section: Results and Analysismentioning

confidence: 99%

Comparative investigation on interaction between potent antimalarials and human serum albumin using multispectroscopic and computational approaches

Azeem,

Ahmed,

Uddin

et al. 2023

Luminescence

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In this study, comparative investigation was done to explore the interaction mechanisms between two potential antimalarial compounds, JMI 346 and JMI 105, and human serum albumin (HSA), a vital carrier protein responsible for maintaining crucial biological functions. Our objective was to assess the pharmacological efficiency of these compounds while comprehensively analyzing their impact on the dynamic behavior and overall stability of the protein. A comprehensive array of multispectroscopic techniques, including UV‐VIS, steady state, synchronous, 3D fluorescence and CD spectroscopy, docking studies and molecular dynamics (MD) simulations, were performed to probe the intricate details of the interaction between the compounds and HSA. Our results revealed that both JMI 346 and JMI 105 displayed promising pharmacological effectiveness within the context of malaria therapy. However, JMI 346 was found to exhibit a significantly higher affinity and only minor altered impact towards HSA, suggesting a more favorable interaction with the protein on the dynamic behavior and overall stability of the protein in comparison to JMI 105. Further studies can build upon these results to optimize the drug‐protein interaction and enable the development of more potent and targeted antimalarial treatments

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Section: Results and Analysismentioning

confidence: 99%

Comparative investigation on interaction between potent antimalarials and human serum albumin using multispectroscopic and computational approaches

Azeem,

Ahmed,

Uddin

et al. 2023

Luminescence

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show abstract

“…Additionally, the –NH linkage of the Schiff base ligand forms hydrogen bonds with –CO group of His‐105 and Asp‐107. [ 55 ] Here, it is it is very obvious that H 2 L Schiff base ligand plays an active role.…”

Section: Resultsmentioning

confidence: 99%

A new ternary Cu (II) complex with 4,7‐dimethyl‐1,10‐phenanthroline and NOO‐type tridentate Schiff base ligand: Synthesis, crystal structure, biomacromolecular interactions, and radical scavenging activities

İnci

2020

Applied Organom Chemis

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NOO‐type tridentate Schiff base, N‐salicylidene‐2‐aminobenzoic acid, (H2L), and its ternary Cu (II) complex containing H2L Schiff base and 4,7‐dimethyl‐1,10‐phenanthroline (4,7‐dmphen), [Cu(4,7‐dmphen)(H2L)]27H2O, have been synthesized and characterized by CHN analysis, ESI‐MS, FTIR, and single‐crystal X‐ray diffraction techniques. The interaction of alone H2L Schiff base ligand and ternary Cu (II) complex with biomacramolecules {calf thymus DNA (CT‐DNA) and bovine serum albumin (BSA)} has been investigated by electronic absorption and fluorescence spectroscopy. The experimental results indicate that H2L Schiff base ligand and ternary Cu (II) complex bind to CT‐DNA by means of a moderate intercalation mode. Furthermore, the fluorescence quenching mechanism between H2L Schiff base ligand and ternary Cu (II) complex with BSA possesses a static quenching process. Radical scavenging activity of H2L Schiff base ligand and ternary Cu (II) complex was measured in terms of EC50, using the DPPH and H2O2 methods. Biomacromolecule interactions and scavenging activity studies revealed that ternary Cu (II) complex yielded better results than H2L Schiff base ligand alone.

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“…The negative ΔG° values for the interaction HSA:4c are consistent with the spontaneity of the binding process in all temperatures under study ( Table 3). 56 The calculated ΔH° and ΔS° values are positive, indicating that only the entropy change value can contribute to ΔG° < 0, suggesting that the association is entropically driven. In other words, the unfavorable positive enthalpy change (ΔH° = 5.13 ± 0.29 kJ mol -1 ) is compensated by the positive entropy change (ΔS° = 0.117 ± 0.001 kJ mol -1 K -1 ), suggesting that the binding of 4c to HSA may be governed by desolvation and/or hydrophobic factors.…”

Section: Scheme 2 Preparation Of Novel Modifiedmentioning

confidence: 94%

“…This mechanism involved the formation of a ground-state complex. 56 The natural product piperine (1) exhibited the same behavior when associated with HSA. 45,57 Based on double logarithmic analysis for HSA:4c, the calculated number of binding sites (n) is approximately 1.00 at 296, 303, 310 and 317 K ( Figure S27 and Table 3, SI section), indicating the existence of just one main binding site in the serum albumin structure for 4c.…”

Section: Scheme 2 Preparation Of Novel Modifiedmentioning

confidence: 99%

“…45,57 Based on double logarithmic analysis for HSA:4c, the calculated number of binding sites (n) is approximately 1.00 at 296, 303, 310 and 317 K ( Figure S27 and Table 3, SI section), indicating the existence of just one main binding site in the serum albumin structure for 4c. 56 Since n ca. 1.00, the binding constant parameter can be calculated according to the modified Stern-Volmer analysis ( Figure S28, SI section).…”

Section: Scheme 2 Preparation Of Novel Modifiedmentioning

confidence: 99%

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Design, Synthesis, Trypanocidal Activity, and Studies on Human Albumin Interaction of Novel S-Alkyl-1,2,4-triazoles

Franklim¹,

Freire-de-Lima²,

Chaves³

et al. 2019

J. Braz. Chem. Soc.

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Chagas disease is a neglected tropical disease caused by the hemoflagellated parasite Trypanosoma cruzi (Kinetoplastida). The only available drug to treat chagasic patients in Brazil, the nitroheterocycle benznidazole, is effective solely during the acute phase of the infection. There is accordingly a need to develop new therapeutic tools for the treatment of Chagas disease. This work reports the synthesis, trypanocidal evaluation and human serum albumin (HSA) interactions of a novel series of 1,2,4-triazoles. The new derivatives were synthesized via microwave irradiation in good yields. Most compounds showed toxic effects against T. cruzi with low toxicity to host cells. Three S-alkylated-triazoles showed the best activity profile against amastigotes, with half maximal inhibitory concentration (IC 50) values of 3.95 ± 1.41, 4.15 ± 0.92 and 3.61 ± 0.65 μmol L-1 , respectively. The interaction between HSA and 3-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-5-(butylthio)-4-cyclohexyl-4,5-dihydro-1H-1,2,4-triazole was investigated using multiple spectroscopic techniques and molecular docking, revealing that serum albumin is a potential endogenous carrier to this compound in the human bloodstream.

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Spectroscopic exploration and molecular docking analysis on interaction of synthesized schiff base ligand with serum albumins

Cited by 22 publications

References 41 publications

Comparative investigation on interaction between potent antimalarials and human serum albumin using multispectroscopic and computational approaches

Comparative investigation on interaction between potent antimalarials and human serum albumin using multispectroscopic and computational approaches

A new ternary Cu (II) complex with 4,7‐dimethyl‐1,10‐phenanthroline and NOO‐type tridentate Schiff base ligand: Synthesis, crystal structure, biomacromolecular interactions, and radical scavenging activities

Design, Synthesis, Trypanocidal Activity, and Studies on Human Albumin Interaction of Novel S-Alkyl-1,2,4-triazoles

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