Spectroscopic and Theoretical Studies on the Selective Detection of Cyanide Ions by a Turn-On Fluorescent Chemo-Dosimeter and its Application in Living Cell Imaging.

A new chemo-dosimeter AK4 containing quinoline fluorophore has rationally been designed, synthesised and characterized using H and C NMR and mass spectral techniques. The probe senses explicitly CN ion through a dramatic enhancement in fluorescence over other commonly coexistent anions in HO:DMSO (9:1 v/v) medium over a broad pH range (4-10). H NMR titration revealed the deprotonation followed by nucleophilic addition reaction of CN, which was supported by C NMR and mass spectral examinations.

Multi-Spectroscopic and TD-DFT Studies on Chromogenic and Fluorogenic Detection of Cyanide in an Aqueous Solution.

Different spectroscopic techniques and Density Functional Theory (DFT)/Time-Dependent Density Functional Theory (TDDFT) calculations have been employed to investigate the dual channel CN detection behaviour of the developed chemo-dosimeter (AK3). The CN with AK3 reaction triggered a colour change from pale yellow to colourless and enhanced fluorescence. UV-Vis, fluorescence, H & C NMR and mass techniques coupled with theoretical calculations (Mulliken charges, dihedral angles) revealed that the CN sensing process mechanism involves deprotonation of the N-H group followed by nucleophilic addition reaction.

Insilico molecular modelling to identify PDK-1 targeting agents based on its protein-protein docking interaction.

PDK1, an attractive cancer target that downstreams 23 other kinases towards cell growth, survival and metabolism has gaining attention due to allosteric effect of ligands bound to it. Generally, the drug design strategy using pharmacophores is either a single protein structure or ensemble or ligand-based. Apart from these methods, yet another new approach of protein-protein docking with state of art computational tool like Schrodinger Suite to generate pharmacophores based on the interacting partners of the protein is proposed in this work.

Multi-spectroscopic, calorimetric and molecular dynamics evaluation on non-classical intercalation of antiviral drug Molnupiravir with DNA.

The interaction of an antiviral drug Molnupiravir () with calf thymus DNA (CT-DNA) was investigated using a series of biophysical techniques. A significant hyperchromism with a blue shift  nm in the UV-Vis spectra indicated a high binding affinity of for CT-DNA with binding constants in the order of 10 M. Competitive fluorescent dye displacement assays with ethidium bromide (EB) and Hoechst 33258 suggested an intercalative mode of binding of with CT-DNA.

Multi-spectroscopic, thermodynamic and molecular simulation studies on binding of pyrroloquinoline quinone with DNA: coexistence of intercalation and groove binding modes.

The interaction between enzyme-like pyrroloquinoline quinone () and calf-thymus DNA (CT-DNA) has been investigated by means of multi-spectroscopic (UV-Vis, fluorescence and circular dichroism), isothermal titration calorimetric (ITC), viscometry and molecular docking and metadynamics simulation techniques. Absorption spectral data suggested the formation of a /CT-DNA complex, which quenched the fluorescence of the dynamic quenching process. The results of CD spectral studies coupled with viscosity measurements, competitive binding assays with Hoechst 33258 and ethidium bromide (EB), KI quenching experiments, gel electrophoresis and DNA melting studies indicated groove binding mode of interaction of with CT-DNA.

Spectroscopic and TD-DFT studies on the chromo-fluorogenic detection of cyanide ions in organic and aquo-organic media.

A new naked-eye chromogenic and fluorogenic probe KS5 has been developed for the detection of CN ions in neat DMSO and HO:DMSO (1:1 v/v) media. The probe KS5 exhibited selectivity towards CN and F ions in organic and high selectivity towards CN ions in aquo-organic media resulting in a colour change from brown to colourless and a turn-on fluorescence response. The probe could able to detect CN ions via a deprotonation process, which was conceived by consecutive addition of hydroxide and hydrogen ions and confirmed using H NMR studies.

Multi-spectroscopic and molecular simulation methods of analysis to explore the mode of binding of Mebendazole drug with calf-thymus DNA.

UV-vis, fluorescence, circular dichroism (CD) and H NMR spectroscopic techniques have been employed to explore the mode of binding of Mebendazole (MBZ) drug with calf thymus DNA (CT-DNA). UV-vis and fluorescence spectral studies suggested a complex formation between the drug and nucleic acid. The fluorescence of MBZ was found to enhance upon binding with CT-DNA through a ground state complex formation with K in the order of 10 M.

Safety and efficacy of Siddha management as adjuvant care for COVID-19 patients admitted in a tertiary care hospital - An open-label, proof-of-concept Randomized Controlled Trial.

Background: COVID-19 resulted in loss of human lives owing to respiratory failure caused by dysregulated immune system. Though many treatments are evaluated, the most appropriate is yet to be established.

Objective: To determine the safety and efficacy of Siddha add-on therapy in COVID -19 in terms of accelerated recovery, reduced hospital stay & mortality and follow up assessment of post discharge status until 90 days as compared to the Standard Care management.

A highly selective probe for fluorometric sensing of cyanide in an aqueous solution and its application in quantitative determination and living cell imaging.

A simple fluorescent probe (KS4) containing multiple reaction sites (phenolic -OH, imine and C = C bonds) is successfully synthesized and characterized using H NMR, C NMR, mass and single crystal XRD techniques. KS4 exhibits high selectivity towards CN over a wide range of common anions in HO:DMSO (1:1 v/v) leading to an amazing turn-on fluorescence at 505 nm via deprotonation of the phenolic -OH group. The limit of detection (1.

Intercalation of anticancer drug Palbociclib with calf-thymus DNA: new insights from molecular spectroscopic, molecular dynamic simulations and cleavage studies.

The interaction between the anti-cancer drug Palbociclib () and calf-thymus DNA (CT-DNA) was investigated using various biophysical techniques in a physiological buffer (pH 7.4). It was found that intercalated into the base pairs of CT-DNA as evidenced from the results of UV-Vis, fluorescence, circular dichroism (CD), competitive binding assay with ethidium bromide (EB) and Hoechst 33258, KI quenching study, the effect of denaturing agent and viscosity measurements.

Intercalation of diafenthiuron insecticide with calf thymus DNA: spectroscopic and molecular dynamics analysis.

A series of biophysical experiments like UV-Vis, fluorescence, circular dichroism (CD), competitive displacement assays, voltammetric studies, viscosity measurements and denaturation effect and metadynamics simulation studies were performed to establish the mode of binding of diafenthiuron (DF) insecticide with calf thymus DNA (CT-DNA). Analysis of absorption and fluorescence spectra in Tris-HCl buffer of pH 7.4 indicates the formation of a complex between DF and CT-DNA and the binding constant of which is in the order of 10 M.

Multi-spectroscopic and free energy landscape analysis on the binding of antiviral drug remdesivir with calf thymus DNA.

Remdesivir (REM) is an antiviral drug, which exercises its effect by targeting specifically RNA-dependent RNA polymerase. The interaction of REM with calf thymus DNA (CT-DNA) was investigated by multi-spectroscopic techniques (UV-Vis, fluorescence, circular dichroism and P NMR) in combination with different biophysical experiments and metadynamics simulation studies. UV-Vis and fluorescence spectroscopic analysis indicated formation of a complex between REM and CT-DNA, whose binding constant is in the order of 10 M.

Molecular spectroscopic and molecular simulation studies on the interaction of oral contraceptive drug Ormeloxifene with CT-DNA.

The interaction between oral contraceptive drug Ormeloxifene (ORM) and calf thymus DNA (CT-DNA) was studied using UV-Vis, fluorescence, circular dichroism (CD) and H NMR spectral techniques under physiological buffer (pH 7.4). Competitive binding assays with ethidium bromide (EB) and Hoechst 33258, viscosity measurements, KI quenching studies, molecular docking and metadynamics simulation studies were also substantiated the spectroscopic results.

A closer look at the mode of binding of drug pemetrexed with CT-DNA.

The interaction of antifolate drug Pemetrexed () with CT-DNA has been studied by UV-Vis, fluorescence and circular dichroism spectroscopic techniques. The results of these spectroscopic studies in combination with viscosity measurements, voltammetric and KI quenching studies suggested a less-common mode of binding of with CT-DNA i.e.

Investigating binding of insecticide buprofezin to DNA by experimental and metadynamics simulation studies.

Buprofezin () is an insecticide which belongs to the thiadiazine structural family and known to damage DNA in mice. Though its toxic effect on human is not known clearly, understanding the mechanism of interaction of with DNA can prove useful when required. Multi-spectroscopic experiments such as UV-Vis, fluorescence, circular dichroism (CD) and H NMR coupled with viscosity measurements, urea effect and voltametric studies were performed to ascertain the mode of binding of with calf thymus DNA (CT-DNA).

Spectroscopic and theoretical evidences for the surface binding of voglibose drug with DNA.

Binding of voglibose (VOG), an alpha glucosidase inhibitor, with CT-DNA has been investigated using various spectroscopic techniques including UV-Vis, fluorescence and circular dichroism (CD) coupled with relative viscosity. Isothermal titration calorimetric studies have been used to calculate the thermodynamic parameters such as ΔH (0.0188 cal/mol), ΔS (63.

Concentration-dependent mode of binding of drug oxatomide with DNA: multi-spectroscopic, voltammetric and metadynamics simulation analysis.

The interaction between antihistaminic drug oxatomide () and calf-thymus DNA (CT-DNA) has been investigated in a physiological buffer (pH 7.4) using UV-Vis, fluorescence, H NMR and circular dichroism spectral techniques coupled with viscosity measurements, KI quenching, voltammetry and molecular modeling studies. binds with CT-DNA in a concentration-dependent manner.

Spectroscopic Studies on the Interaction of Naphthyridines with DNA and Fluorescent Detection of DNA in Agarose Gel.

Four new naphthyridine derivatives (R1-R4) possessing amino acid or boronic acid moieties have been synthesized and characterized using H and C NMR, FT-IR, and mass spectral techniques. The mechanism of binding of these probes with calf thymus DNA (CT-DNA) has been delineated through UV-Vis, fluorescence, and circular dichroism (CD) spectral techniques along with thermodynamic and molecular docking studies. Small hypochromicity in absorption maximum of the probes without any shift in wavelength of absorption suggests groove binding mode of interaction of these probes with CT-DNA, confirmed by CD and 1H NMR spectral data competitive binding assay with ethidium bromide (EB).

Multi-site probe for selective turn-on fluorescent detection of Al(III) in aqueous solution: synthesis, cation binding, mode of coordination, logic gate and cell imaging.

An easy to make organic probe (hereafter called as R) possessing multiple ligating sites have been synthesized and characterized using spectral techniques. The probe exhibits selective and sensitive turn-on fluorescence response with Al(III) in aqueous dimethylformamide (DMF) (1:1 v/v) solution. Fluorescence titration experiment shows that the probe binds with Al(III) with a 1:1 stoichiometry and a binding constant of 6.

Multi-spectroscopic, voltammetric and molecular docking studies on binding of anti-diabetic drug rosigiltazone with DNA.

The binding of an anti-diabetic drug rosiglitazone (RG) with calf-thymus DNA (CT-DNA) in physiological buffer (pH 7.4) has been investigated using various spectral techniques such as UV-Vis, fluorescence, H NMR and circular dichroism (CD) coupled with viscosity measurement and molecular docking studies. The binding of RG with CT-DNA results in small hypochromism without any change in absorption maximum and fluorescence quenching with hardly any shifts in emission maximum suggesting groove binding mode of interaction.

Spectroscopic investigations on DNA binding profile of two new naphthyridine carboxamides and their application as turn-on fluorescent DNA staining probes.

Two new 10-methoxydibenzo[b,h][1,6]naphthyridine-2-carboxamide derivatives ( and ) have been synthesized and characterized using different spectral techniques. The binding of these probes with DNA was investigated using spectral (Electronic, fluorescence, H NMR and circular dichroism) and molecular docking studies. These probes exhibited a strong fluorescence around 440 nm upon excitation around 380 nm.

Design, synthesis, crystal structures and anticancer activity of 4-substituted quinolines to target PDK1.

The induced fit docking of anilino quinoline scaffold results in the required hydrogen bonding interactions with amino acid residues in the orthosteric site of 3 Phosphoinositide dependent kinase (PDK1). The rational design of 4-substituted amino quinolines is carried out and eight compounds are synthesized. Four crystal structures are determined and their binding mode with adenosine triphosphate (ATP) site of PDK1 is analyzed.

Understanding the binding of quinoline amines with human serum albumin by spectroscopic and induced fit docking methods.

Seven new quinoline-based bioorganic compounds were prepared by solvent-free synthesis and characterized using spectral techniques. The binding of these compounds with human serum albumin (HSA) was investigated by multi-spectroscopic methods. The quenching of Trp fluorescence upon addition of these compounds to HSA confirmed their significant binding.

Efficacy of 10% whole Azadirachta indica (neem) chip as an adjunct to scaling and root planning in chronic periodontitis: A clinical and microbiological study.

Introduction: Anti-microbial therapy is essential along with conventional therapy in the management of periodontal disease. Instead of systemic chemical agents, herbal products could be used as antimicrobial agents. Herbal local drug delivery systems are effective alternative for systemic therapy in managing the chronic periodontal disease.