scholarly journals New Application of 1,2,4-Triazole Derivatives as Antitubercular Agents. Structure, In Vitro Screening and Docking Studies

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 6033
Author(s):  
Zbigniew Karczmarzyk ◽  
Marta Swatko-Ossor ◽  
Waldemar Wysocki ◽  
Monika Drozd ◽  
Grazyna Ginalska ◽  
...  
Keyword(s):  
Degrees Of Freedom ◽  
Dipole Moments ◽  
Triazole Ring ◽  
Antimycobacterial Activity ◽  
Docking Studies ◽  
Molecular Structures ◽  
In Vitro Test ◽  
X Ray ◽  
Triazole Derivatives

A series of 1,2,4-triazole derivatives were synthesized and assigned as potential anti-tuberculosis substances. The molecular and crystal structures for the model compounds C1, C12, and C13 were determined using X-ray analysis. The X-ray investigation confirmed the synthesis pathway and the assumed molecular structures for analyzed 1,2,4-triazol-5-thione derivatives. The conformational preferences resulting from rotational degrees of freedom of the 1,2,4-triazole ring substituents were characterized. The lipophilicity (logP) and electronic parameters as the energy of frontier orbitals, dipole moments, NBO net charge distribution on the atoms, and electrostatic potential distribution for all structures were calculated at AM1 and DFT/B3LYP/6-311++G(d,p) level. The in vitro test was done against M. tuberculosis H37Ra, M. phlei, M. smegmatis, and M. timereck. The obtained results clearly confirmed the antituberculosis potential of compound C4, which turned out to be the most active against Mycobacterium H37Ra (MIC = 0.976 μg/mL), Mycobaterium pheli (MIC = 7.81 μg/mL) and Mycobacerium timereck (62.6 μg/mL). Satisfactory results were obtained with compounds C8, C11, C14 versus Myc. H37Ra, Myc. pheli, Myc. timereck (MIC = 31.25−62.5 μg/mL). The molecular docking studies were carried out for all investigated compounds using the Mycobacterium tuberculosis cytochrome P450 CYP121 enzyme as molecular a target connected with antimycobacterial activity.

scholarly journals Synthesis, In Vitro Screening and Docking Studies of New Thiosemicarbazide Derivatives as Antitubercular Agents

Molecules ◽  
2019 ◽  
Vol 24 (2) ◽  
pp. 251 ◽  
Author(s):  
Monika Pitucha ◽  
Zbigniew Karczmarzyk ◽  
Marta Swatko-Ossor ◽  
Waldemar Wysocki ◽  
Maciej Wos ◽  
...  
Keyword(s):  
Spectroscopic Analysis ◽  
Inhibitory Concentration ◽  
Acid Hydrazide ◽  
Docking Studies ◽  
Molecular Structures ◽  
Conformational Preference ◽  
X Ray ◽  
Carboxylic Acid Hydrazide ◽  
Thiosemicarbazide Derivatives

A series of thiosemicarbazide derivatives was designed and synthesized by reaction of carboxylic acid hydrazide with isothiocyanates. The molecular structures of the investigated thiosemicarbazides were confirmed and characterized by spectroscopic analysis. The conformational preference of carbonylthiosemicarbazide chain and intra- and intermolecular interactions in the crystalline state were characterized using X-ray analysis. The antituberculosis activity of the target compounds were tested in vitro against four Mycobacterium strains: M. H37Ra, M. phlei, M. smegmatis, M. timereck. The most active compounds were those with 2-pyridine ring. They exhibited lower minimal inhibitory concentration (MIC) values in the range 7.81–31.25 μg/mL in comparison to the other isomers. Compound 5 had activity against M. smegmatis at a concentration of 7.81 μg/mL whereas compound 2 had activity against all tested strains at a concentration of 15.625 μg/mL. The molecular docking studies were performed for investigated compounds using the Mycobacterium tuberculosis glutamine synthetase MtGS as their molecular target.

THE STUDY ON GRANTING BIOACTIVITY OF Ti ALLOY BY SURFACE TREATMENT

2010 ◽  
Vol 17 (02) ◽  
pp. 153-157 ◽  
Author(s):  
N. R. HA ◽  
Z. X. YANG ◽  
G. C. KIM ◽  
K. H. HWANG ◽  
D. S. SEO ◽  
...  
Keyword(s):  
Surface Treatment ◽  
Body Fluid ◽  
Surface Effect ◽  
In Vitro Test ◽  
Ti Alloy ◽  
X Ray Diffraction ◽  
X Ray ◽  
Chemical Surface ◽  
Vitro Test

Titanium alloys are superior of biocompatibility, mechanical properties and chemical stability. The biocompatibility of Ti alloy is related to the surface effect between human tissue and implant. Therefore, the purpose of this study is to investigate the bioactivity of Ti alloy by alkali and acid chemical surface treatment; and the biocompatibility of Ti alloy was evaluated by in vitro test. Higher bone-bonding ability and bioactivity of the substrate were obtained by the formation of apatite layers on the Ti alloy in simulated body fluid. The microstructures of apatite layer were investigated by scanning electron microscope (SEM) and the formed phases were analyzed with X-ray diffraction (XRD).

IN SILICO CHARACTERIZATION, MOLECULAR DOCKING, AND IN VITRO EVALUATION OF TRIAZOLE DERIVATIVES AS POTENTIAL ANTICANCER AGENTS

2021 ◽  
pp. 22-28
Author(s):  
HARSHITHA T ◽  
VINAY KUMAR T ◽  
VINEETHA T
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Anticancer Agents ◽  
In Silico ◽  
Docking Studies ◽  
Pharmacokinetic Parameters ◽  
Pancreatic Cell ◽  
Triazole Derivatives ◽  
Wet Lab

Objective: The objective of the study was to perform in silico molecular docking and in vitro anticancer studies of proposed 1,2,4-triazole derivatives for the determination of their anticancer activity. Methods: A series of 10 triazole compounds with different substituents were drawn in ACD Lab ChemSketch software. Molecular and biological properties were identified using Molinspiration software. The compounds that obeyed Lipinski rule of five are subjected for pharmacokinetic parameters prediction and docking analysis. SwissDock ADME software is used for the prediction of absorption, distribution, metabolism, and elimination. Then, the compounds are docked with target enzymes in Chimera software 1.14 version. The molecular docking studies revealed favorable molecular interactions and binding energies. The compounds that showed good docking results were synthesized through wet lab synthesis and further preceded for in vitro anticancer studies. Results: Three compounds are selected for wet lab synthesis due to their good docking results compared to other compounds. The synthesized compounds are subjected to different in vitro anticancer studies and found to be having potential anticancer activity. Conclusion: The pharmacokinetic and docking studies conclude that the triazole compounds have potential as anticancer agents. The in vitro anticancer studies revealed that the triazole derivatives are having high potency of anticancer activity against pancreatic cell lines.

scholarly journals Clinical Evaluation of an in Vitro Test for Radiosensitivity of Leukemic Lymphocytes

Blood ◽  
1962 ◽  
Vol 20 (4) ◽  
pp. 432-442 ◽  
Author(s):  
ROBERT SCHREK ◽  
STANLEY L. LEITHOLD ◽  
IRVING A. FRIEDMAN ◽  
WILLIAM R. BEST
Keyword(s):  
Survival Time ◽  
Median Survival ◽  
Median Survival Time ◽  
Leukocyte Count ◽  
In Vitro Test ◽  
X Rays ◽  
X Ray ◽  
Leukocyte Counts ◽  
Vitro Test

Abstract A recently developed slide-chamber method was used to test the radiosensitivity of blood lymphocytes from 80 patients with chronic lymphocytic or lymphosarcoma-cell leukemia. The objective of this study was to determine whether these in vitro tests on sensitivity to x-rays had any clinical significance. Two objective criteria were used to measure the clinical reactions of the leukemic patients. The first was the duration of survival of patients following the in vitro test. The second was the minimal leukocyte count of a patient following x-ray therapy; the minimal count was expressed as a percentage of the count before therapy. The in vitro radiosensitivity was measured by the 10 per cent survival time of lymphocytes irradiated with 1000 r. Blood lymphocytes from non-leukemic individuals were highly radiosensitive with indices of 1.1 to 2.2 days. In initial tests, the lymphocytes of 61 leukemic patients had the same high sensitivity to x-rays as lymphocytes from non-leukemic individuals. In contrast, the lymphocytes of 19 leukemic patients were radioresistant to irradiation with indices of 2.5 to 11 days. The 61 patients with radiosensitive lymphocytes had a median survival time of 22 months after the in vitro test. In contrast, the 19 patients with radioresistant lymphocytes had a median survival time of only 4 months. Clinical x-ray therapy caused a greater decline in leukocyte counts in patients with radiosensitive lymphocytes than in those with radioresistant cells. A significant index of 0.60 was obtained for the correlation of in vitro radiosensitivity of lymphocytes and the in vivo decrease in leukocyte counts of patients after x-ray therapy. It is concluded that an in vitro finding of radioresistant lymphocytes is correlated with a poor response of the leukocyte count to x-ray therapy and a short survival time of the patient.

scholarly journals A droplet reactor on a super-hydrophobic surface allows control and characterization of amyloid fibril growth

2020 ◽  
Vol 3 (1) ◽  
Author(s):  
Peng Zhang ◽  
Manola Moretti ◽  
Marco Allione ◽  
Yuansi Tian ◽  
Javier Ordonez-Loza ◽  
...  
Keyword(s):  
Amyloid Fibrils ◽  
Hydrophobic Surface ◽  
Light Sheet ◽  
Molecular Structures ◽  
Structure Characterization ◽  
X Ray ◽  
Light Sheet Microscopy ◽  
Protein Fibrils ◽  
Dynamics Simulations

AbstractMethods to produce protein amyloid fibrils, in vitro, and in situ structure characterization, are of primary importance in biology, medicine, and pharmacology. We first demonstrated the droplet on a super-hydrophobic substrate as the reactor to produce protein amyloid fibrils with real-time monitoring of the growth process by using combined light-sheet microscopy and thermal imaging. The molecular structures were characterized by Raman spectroscopy, X-ray diffraction and X-ray scattering. We demonstrated that the convective flow induced by the temperature gradient of the sample is the main driving force in the growth of well-ordered protein fibrils. Particular attention was devoted to PHF6 peptide and full-length Tau441 protein to form amyloid fibrils. By a combined experimental with the molecular dynamics simulations, the conformational polymorphism of these amyloid fibrils were characterized. The study provided a feasible procedure to optimize the amyloid fibrils formation and characterizations of other types of proteins in future studies.

RP-HPLC analysis and in vitro identification of antimycobacterial activity of novel thiosemicarbazides and 1,2,4-triazole derivatives

2015 ◽  
Vol 107 ◽  
pp. 501-511 ◽  
Author(s):  
Jolanta Flieger ◽  
Małgorzata Tatarczak-Michalewska ◽  
Monika Wujec ◽  
Monika Pitucha ◽  
Ryszard Świeboda
Keyword(s):  
Hplc Analysis ◽  
Antimycobacterial Activity ◽  
Triazole Derivatives ◽  
Rp Hplc

In Vitro Study of Microplasma Sprayed Hydroxyapatite Coatings in Simulated Body Fluid

2009 ◽  
Vol 79-82 ◽  
pp. 815-818 ◽  
Author(s):  
Qiu Ying Zhao ◽  
Ding Yong He ◽  
Xiao Yan Li ◽  
Jian Min Jiang
Keyword(s):  
Simulated Body Fluid ◽  
Body Fluid ◽  
Carbonate Apatite ◽  
In Vitro Test ◽  
X Ray Diffraction ◽  
X Ray ◽  
Amorphous Phases ◽  
Hydroxyapatite Coatings ◽  
Vitro Test

Hydroxyapatite (HA) coatings were deposited onto Ti6Al4V substrate by microplasma spraying (MPS) in the current research. The morphology, phase compositions, and percentage of crystallinity of the coatings were characterized by means of scanning electron microscopy (SEM) and X-ray diffraction. An in vitro evaluation by soaking the coatings in simulated body fluid (SBF) for up to 14 days was conducted aiming at the evaluation of their bioactivity. Results from the present investigation suggest that microplasma sprayed HA coatings exhibited certain roughness, pores, and microcracks. Thermal decomposition existed in the coatings where HA, α-TCP，β-TCP, amorphous phases, and CaO-exclusive impurities were observed. The in vitro test indicated that HA coatings deposited by MPS possessed better bioactivity and stability. A layer of carbonate-apatite covered most of the coating surface, which did not exhibit significant spalling after incubation in SBF.

scholarly journals Poly Organotin Acetates against DNA with Possible Implementation on Human Breast Cancer

2018 ◽  
Vol 19 (7) ◽  
pp. 2055 ◽  
Author(s):  
George Latsis ◽  
Christina Banti ◽  
Nikolaos Kourkoumelis ◽  
Constantina Papatriantafyllopoulou ◽  
Nikos Panagiotou ◽  
...  
Keyword(s):  
Binding Constants ◽  
Fetal Lung ◽  
Biological Properties ◽  
Docking Studies ◽  
Molecular Structures ◽  
Breast Adenocarcinoma ◽  
Human Breast ◽  
X Ray Diffraction ◽  
Ct Dna

Two known tin-based polymers of formula {[R3Sn(CH3COO)]n} where R = n-Bu– (1) and R = Ph– (2),were evaluated for their in vitro biological properties. The compounds were characterized via their physical properties and FT-IR, 119Sn Mössbauer, and 1H NMR spectroscopic data. The molecular structures were confirmed by single-crystal X-Ray diffraction crystallography. The geometry around the tin(IV) ion is trigonal bi-pyramidal. Variations in O–Sn–O···Sn′ torsion angles lead to zig-zag and helical supramolecular assemblies for 1 and 2, respectively. The in vitro cell viability against human breast adenocarcinoma cancer cell lines: MCF-7 positive to estrogens receptors (ERs) and MDA-MB-231 negative to ERs upon their incubation with 1 and 2 was investigated. Their toxicity has been studied against normal human fetal lung fibroblast cells (MRC-5). Compounds 1 and 2 exhibit 134 and 223-fold respectively stronger antiproliferative activity against MDA-MB-231 than cisplatin. The type of the cell death caused by 1 or 2 was also determined using flow cytometry assay. The binding affinity of 1 and 2 towards the CT-DNA was suspected from the differentiation of the viscosity which occurred in the solution containing increasing amounts of 1 and 2. Changes in fluorescent emission light of Ethidium bromide (EB) in the presence of DNA confirmed the intercalation mode of interactions into DNA of both complexes 1 and 2 which have been ascertained from viscosity measurements. The corresponding apparent binding constants (Kapp) of 1 and 2 towards CT-DNA calculated through fluorescence spectra are 4.9 × 104 (1) and 7.3 × 104 (2) M−1 respectively. Finally, the type of DNA binding interactions with 1 and 2 was confirmed by docking studies.

Preparation of the Nano-Hydroxyapatite/Chitosan/Konjac Glucomannan Composite as a Novel Degradable Drug Delivery System

2008 ◽  
Vol 569 ◽  
pp. 357-360
Author(s):  
Gang Zhou ◽  
Yu Bao Li ◽  
Soo Wohn Lee
Keyword(s):  
Drug Delivery ◽  
Drug Delivery System ◽  
Delivery System ◽  
Konjac Glucomannan ◽  
In Vitro Test ◽  
X Ray Diffraction ◽  
X Ray ◽  
Before And After ◽  
Vitro Test

Nano-hydroxyapatite (n-HA)/chitosan (CS)/konjac glucomannan (KGM) composite was prepared by integrating composition and molding. Then, X-ray diffraction (XRD) and scanning electron microscopy (SEM) were used to analyze the physical, chemical and degradable properties of the composite before and after in simulated body fluid (SBF). Moreover, study in vitro test for drug delivery revealed that the amount of released pentoxifylline (1-[5-oxohexyl]-3,7-dimethylxanthine)(PTX) reached a plateau and equaled 80% of the drug loaded in an implant. The newly develop n-HA/CS/KGM composite may serve as a good degradable biomaterial for implantable drug delivery system (IDDS) in bone tissue engineering.

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