Fluorescence Sensor for Hg2+ and Fe3+ ions using 3,3′–Dihydroxybenzidine:α–Cyclodextrin Supramolecular Complex: Characterization, in-silico and Cell Imaging Study

Maniyazagan, M.; Rameshwaran, C.; Mariadasse, Richard; Jeyakanthan, Jeyaraman; Premkumar, Kumpati; Stalin, T.

doi:10.1016/j.snb.2016.09.093

Cited by 21 publications

(14 citation statements)

References 48 publications

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“…112,113 Examples of hydrophobic association between a supramolecular host and a target analyte include cyclodextrin binding a hydrophobic guest in its hydrophobic interior cavity, 114,115 which results in displacing high energy water from the cavity 116 (so named because of its inability to form the full complement of hydrogen bonds, Figure 2) 117,118 overall energetically favorable binding. Such binding has been used in chemical sensors, in cases where the binding of an analyte induces changes in the fluorescence emission signal of a fluorophore bound (covalently 119,120 or noncovalently) 121,122 in close proximity, in cases where analyte binding induces displacement of a photophysically active guest from the cavity, and in cases where the analyte itself is photophysically active and displays photophysical changes as a result of encapsulation in the cyclodextrin cavity. Cucurbiturils (CBs) are another class of macrocyclic chemosensors that rely on hydrophobic association to bind a small-molecule analyte in the interior of the cavity.…”

Section: Underlying Principles Of Chemosensors 21 Non-covalent Intera...mentioning

confidence: 99%

Supramolecular Luminescent Sensors

2018

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There is great need for stand-alone luminescence-based chemosensors that exemplify selectivity, sensitivity, and applicability and that overcome the challenges that arise from complex, real-world media. Discussed herein are recent developments toward these goals in the field of supramolecular luminescent chemosensors, including macrocycles, polymers, and nanomaterials. Specific focus is placed on the development of new macrocycle hosts since 2010, coupled with considerations of the underlying principles of supramolecular chemistry as well as analytes of interest and common luminophores. State-of-the-art developments in the fields of polymer and nanomaterial sensors are also examined, and some remaining unsolved challenges in the area of chemosensors are discussed. CONTENTS 4.4. Explosives 4.5. Pharmaceutical Agents 4.6. Biologically Relevant 4.6.1. Adenosine Triphosphate (ATP)

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Section: Underlying Principles Of Chemosensors 21 Non-covalent Intera...mentioning

confidence: 99%

Supramolecular Luminescent Sensors

2018

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“…The Poisson-Boltzmann solver was utilized to estimate the energy in an aqueous condition that simulates a near physiological state of the target molecule and provides information about the global and local indices of the molecules with respect to their chemical reactivity. All DFT calculations were carried out using Jaguar, version 9.1 [79,80].…”

Section: Dft Calculationmentioning

confidence: 99%

In silico characterization of the NiRAN domain of RNA-dependent RNA polymerase provides insights into a potential therapeutic target against SARS-CoV2

Dwivedy¹,

Mariadasse²,

Ahmed³

et al. 2020

Preprint

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Apart from the canonical fingers, palm and thumb domains, the RNA dependent RNA polymerases (RdRp) from the viral order Nidovirales possess two additional domains. Of these, the function of the Nidovirus RdRp associated nucleotidyl transferase domain (NiRAN) remains unanswered. The elucidation of the 3D structure of the RdRp from the novel coronavirus – SARS-CoV2, provided the first ever insights into the domain organisation and possible functional characteristics of the NiRAN domain. Using in silico tools, this study predicts that the NiRAN domain assumes a kinase or phosphotransferase like fold and binds GTP and UTP at its proposed active site. Additionally, using molecular docking this study predicts the binding of five well characterized anti-microbial compounds at the NiRAN domain active site and their drug-likeliness and DFT properties. In line with the current global COVID-19 pandemic urgency, this study provides a new target and potential lead compounds for drug repurposing against SARS-CoV2.

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“…Association of COX-2 inhibitors such as celecoxib and nimesulide with breast cancer was studied by many research groups in mouse models indicated that inhibition of COX-2 delayed the onset of breast tumor formation and declined disease occurrence [ 28 ]. A study report has demonstrated that overexpression of COX-2 was adequate to stimulate carcinogenesis in HER2-neu (human epidermal growth factor receptor) mice after multiple gestations.…”

Section: Resultsmentioning

confidence: 99%

Screening of Potential Breast Cancer Inhibitors through Molecular Docking and Molecular Dynamics Simulation

Pandi

Kulanthaivel

Subbaraj

et al. 2022

BioMed Research International

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Cyclooxygenase-2 (COX-2) is a key enzyme involved in overexpression in several human cancerous diseases including breast cancer. By performing efficient virtual screening in a series of active molecules or compounds from the Maybridge, NCI (National Cancer Institute), and Enamine databases, potential identification of COX-2 inhibitors could lead to new prognostic strategies in the treatment of breast cancer. Based on a 50% structural similitude, compounds were chosen as the inductive model of COX-2 inhibitions from these databases. Selected compounds were filtered and tested with Lipinski’s rule of five followed by absorption, distribution, metabolism, and excretion (ADME) properties. Subsequently, molecular docking was performed to achieve accuracy in screening and also to find an interactive mechanism between hit compounds with their respective binding sites. Simultaneously, molecular simulations of top-scored compounds were selected and coded such as Maybridge_55417, NCI_30552, and Enamine_62410. Chosen compounds were analyzed and interpreted with COX-2 affinity. Results endorsed that hydrophobic affinity and optimum hydrogen bonds were the forces driven in the interactive mechanism of in silico hits compounds with COX-2 and can be used as efficient alternative therapeutic agents targeting deleterious breast cancer. With these in silico findings, compounds identified may prevent the action of the COX-2 enzyme and thereby diminish the incidence of breast cancer.

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Fluorescence Sensor for Hg2+ and Fe3+ ions using 3,3′–Dihydroxybenzidine:α–Cyclodextrin Supramolecular Complex: Characterization, in-silico and Cell Imaging Study

Cited by 21 publications

References 48 publications

Supramolecular Luminescent Sensors

Supramolecular Luminescent Sensors

In silico characterization of the NiRAN domain of RNA-dependent RNA polymerase provides insights into a potential therapeutic target against SARS-CoV2

Screening of Potential Breast Cancer Inhibitors through Molecular Docking and Molecular Dynamics Simulation

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