Spectroscopic, Thermodynamic and Molecular Docking Studies on Molecular Mechanisms of Drug Binding to Proteins

Wani, Tanveer A.; Zargar, Seema; Hussain, Afzal

doi:10.3390/molecules27238405

Cited by 25 publications

(4 citation statements)

References 13 publications

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“…Through the promotion of peroxide generation and activation of nuclear factor kappa B, ajoene causes apoptosis in human leukemic cells (Cho et al., 2019). This is a novel feature of the garlic compound's biological profile and a crucial step in understanding the underlying molecular mechanisms of its antitumor activity (Wani et al., 2022).…”

Section: Garlic (Allium Sativum)mentioning

confidence: 99%

Potential of Allium sativum in blood pressure control involves signaling pathways: A narrative review

et al. 2023

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The use of food products and functional foods to manage and treat several health conditions is expanding globally. Garlic (Allium sativum) consumption is commonly used for its potential therapeutic functions in numerous cardiometabolic disorders, including hypertension. The proposed blood pressure–reducing effects of garlic after its consumption influence several metabolic pathways, resulting in potentially beneficial health outcomes. The first postulated mechanism is nitric oxide (NO) activation, leading to vasodilation. Furthermore, garlic consumption was also shown to promote vasodilation by suppressing the renin–angiotensin–aldosterone system (RAAS) and the formation of prostaglandins, suppressing angiotensin‐converting enzyme activity. The mechanism of garlic‐related vasodilation is related to its high sulfur‐containing content associated with forming hydrogen sulfides (H2S). The H2S binds to and activates vascular ATP‐sensitive potassium channels (kATP), leading to hyperpolarization, which induces vasodilation. This review summarizes garlic's features and the mechanical paths that could contribute to blood pressure control.

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Section: Garlic (Allium Sativum)mentioning

confidence: 99%

Potential of Allium sativum in blood pressure control involves signaling pathways: A narrative review

et al. 2023

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“…The production run lasted 100 ns, and the simulated trajectories were saved at 50 ps intervals. Particle Mesh Ewald was used to investigate electrostatic interactions with high accuracy and reliability [54,55]. The Desmond simulation interaction diagram protocol was used to analyze the simulated trajectories of the protein-ligand complexes.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Anticancer Potential of Sulfonamide Moieties via In-Vitro and In-Silico Approaches: Comparative Investigations for Future Drug Development

Wani

Zargar

Alkahtani

et al. 2023

IJMS

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Several kinds of anticancer drugs are presently commercially accessible, but low efficacy, solubility, and toxicity have reduced the overall therapeutic indices. Thus, the search for promising anticancer drugs continues. The interactions of numerous essential anticancer drugs with DNA are crucial to their biological functions. Here, the anticancer effects of N-ethyl toluene-4-sulphonamide (8a) and 2,5-Dichlorothiophene-3-sulphonamide (8b) on cell lines from breast and cervical cancer were investigated. The study also compared how these substances interacted with the hearing sperm DNA. The most promising anticancer drug was identified as 2,5-Dichlorothiophene-3-sulfonamide (8b), which showed GI50 of 7.2 ± 1.12 µM, 4.62 ± 0.13 µM and 7.13 ± 0.13 µM against HeLa, MDA-MB231 and MCF-7 cells, respectively. Moreover, it also exhibited significant electrostatic and non-electrostatic contributions to the binding free energy. The work utilized computational techniques, such as molecular docking and molecular dynamic (MD) simulations, to demonstrate the strong cytotoxicity of 2,5-Dichlorothiophene-3-sulfamide (8b) in comparison to standard Doxorubicin and cisplatin, respectively. Molecular docking experiments provided additional support for a role for the minor groove in the binding of the 2,5-Dichlorothiophene-3-sulfamide (8b)-DNA complex. The molecular docking studies and MD simulation showed that both compounds revealed comparable inhibitory potential against standard Doxorubicin and cisplatin. This study has the potential to lead to the discovery of new bioactive compounds for use in cancer treatment, including metallic and non-metallic derivatives of 2,5-Dichlorothiophene-3-sulfonamide (8b). It also emphasizes the worth of computational approaches in the development of new drugs and lays the groundwork for future research.

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“…It is widely known that drugs can bind to human serum albumin (HSA), producing both therapeutic effects and side effects. HSA, which accounts for approximately 60 % of all plasma, has a crucial function in the transport of various substances including drugs [ 6 , 7 ]. The binding of the drug to HSA may affect its metabolism and its distribution [ 8 , 9 ].…”

Section: Introductionmentioning

confidence: 99%

Insights into the binding of buspirone to human serum albumin using multi-spectroscopic and molecular docking techniques

Sargolzaei,

Jalali,

Rajabi

2024

Heliyon

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Spectroscopic, Thermodynamic and Molecular Docking Studies on Molecular Mechanisms of Drug Binding to Proteins

Abstract: Molecular recognition, which is the process of biological macromolecules interacting with each other or various small molecules with a high specificity and affinity to form a specific complex, constitutes the basis of all processes in living organisms [...]

Cited by 25 publications

References 13 publications

Potential of Allium sativum in blood pressure control involves signaling pathways: A narrative review

Potential of Allium sativum in blood pressure control involves signaling pathways: A narrative review

Anticancer Potential of Sulfonamide Moieties via In-Vitro and In-Silico Approaches: Comparative Investigations for Future Drug Development

Insights into the binding of buspirone to human serum albumin using multi-spectroscopic and molecular docking techniques

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