scholarly journals Synthesis, Biological evaluation, Quantum Chemical Calculations, Molecular Docking and Effect of High Energetic Gamma Irradiation on Cu(I, II), Zn(II) and Cd(II) Complexes.

2021 ◽  
Author(s):  
Hussein Elganzory
Keyword(s):  
Molecular Docking ◽  
Gamma Irradiation ◽  
Topoisomerase Ii ◽  
Gamma Ray ◽  
Inhibitory Effect ◽  
Biological Evaluation ◽  
Basis Set ◽  
Tridentate Ligand ◽  
Conformational Structure ◽  
The Stability

Abstract Novel complexes of Cu(I,II), Zn(II) and Cd(II) of thiosemicarbazide ligand (H2LB) have been prepared and characterized. The results confirmed that gamma ray enhanced the stability of irradiated compounds as compared to non-irradiated . XRD patterns proved that increasing the crystallinity of particles in nano range after gamma irradiation. Data obtained indicated that the Cu(I) and Cd(II) ions coordinated to the ligand through the (C=O), N(2)H and (C=S), (neutral tridentate ligand). While, Cu(II) and Zn(II) complexes the ligand behaves as neutral tetradentate and coordination take place via (C=O) and two N(2)H . These studies revealed that, two kinds of stereochemical geometries; Cu(II) and Zn(II) complexes were predicted to be octahedral, Cu(I) and Cd(II) complexes were found to be tetrahedral. The theoretical conformational structure analyses were performed using DFT at B3LYP functional with 6‐31G(++)d,p basis set for ligand and LANL2DZ basis set for complexes. The inhibitory effect on the growth against gram-positive and gram-negative bacteria of prepared complexes have been tested. Results suggested that 1μg/ml and 5µg/ml for Cu(II) and Zn(II) complexes have higher activity than other complexes. The chelation could facilitate the ability to cross the cell membrane of E. coli. Molecular docking investigation proved that; the Zn(II) complex has interesting interactions with active site amino acids of topoisomerase II DNA gyrase enzymes (code: 2XCT).

Synthesis, Quantum Chemical Calculations, Molecular Docking and Studying the Effect of High Energetic Gamma Irradiation on Cu(I, II), Zn(II) and Cd(II) Complexes with their Antibacterial Activity.

2021 ◽  
Author(s):  
Hussein Elganzory
Keyword(s):  
Molecular Docking ◽  
Gamma Irradiation ◽  
Density Functional ◽  
Topoisomerase Ii ◽  
Gamma Ray ◽  
Inhibitory Effect ◽  
Molar Conductance ◽  
Basis Set ◽  
Conformational Structure ◽  
Before And After

Abstract New complexes of Cu(I,II), Zn(II) and Cd(II) of thiosemicarbazide ligand 1-(p-(methylanilinocetyl-4-phenyl-thiosemicarbazide)(H2LB) have been prepared and characterized by 1HNMR, Mass spectra, FT-IR, elemental analyses, molar conductance, UV-visible spectra, magnetic susceptibility measurements, thermogravimetric analysis (TGA/DTG) and X-ray diffraction pattern before and after irradiation. The results confirmed that gamma ray enhanced the stability of irradiated compounds as compared to non-irradiated compounds. XRD patterns proved that increasing the crystallinity of the samples and the particles in nano range after gamma irradiation. The obtained data indicated that the Cu(I) and Cd(II) ions coordinated to the ligand through the (C = O), N(2)H and (C = S), the ligand behaves as neutral tridentate. While in complexes Cu(II) and Zn(II)complexes (B2 and B3) the ligand behave as neutral tetradentate and coordination take place via (C = O) and two N(2)H. These studies revealed that, two kinds of stereochemical geometries; Cu(II) and Zn(II) complexes were predicted to be octahedral, Cu(I) and Cd(II)complexes were found to be tetrahedral. The theoretical conformational structure analyses were performed using density functional theory for ligand and complexes at B3LYP functional with 6-31G(++)d,p basis set for ligand and LANL2DZ basis set for complexes. The ligand and its metal complexes have been tested for their inhibitory effect on the growth of bacteria against gram-positive (Streptococcus pyogenes) and gram-negative (Escherichia coli). Results suggested that in case of 1µg/ml and 5µg/ml for Cu(II) and Zn(II) complexes have higher activity than other complexes. The chelation could facilitate the ability to cross the cell membrane of E. coli and can be explained by Tweedy’s chelation theory. Molecular docking investigation proved that; the Zn(II) complex had interesting interactions with active site amino acids of topoisomerase II DNA gyrase enzymes (code: 2XCT).

Identification of novel pyrazole–rhodanine hybrid scaffolds as potent inhibitors of aldose reductase: design, synthesis, biological evaluation and molecular docking analysis

RSC Advances ◽  
2016 ◽  
Vol 6 (81) ◽  
pp. 77688-77700 ◽  
Author(s):  
Hina Andleeb ◽  
Yildiz Tehseen ◽  
Syed Jawad Ali Shah ◽  
Imtiaz Khan ◽  
Jamshed Iqbal ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Aldose Reductase ◽  
Inhibitory Effect ◽  
Biological Evaluation ◽  
Aldehyde Reductase ◽  
Design Synthesis ◽  
Docking Analysis ◽  
Hybrid Scaffolds ◽  
Molecular Docking Analysis

A series of novel pyrazole–rhodanine derivatives was designed, synthesized, and biologically evaluated for their potential inhibitory effect on both aldehyde reductase (ALR1) and aldose reductase (ALR2).

scholarly journals Novel Pyrimidine Derivatives as Potential Anticancer Agents: Synthesis, Biological Evaluation and Molecular Docking Study

2021 ◽  
Vol 22 (8) ◽  
pp. 3825
Author(s):  
Beata Tylińska ◽  
Benita Wiatrak ◽  
Żaneta Czyżnikowska ◽  
Aneta Cieśla-Niechwiadowicz ◽  
Elżbieta Gębarowska ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents ◽  
Topoisomerase Ii ◽  
Colon Adenocarcinoma ◽  
Docking Study ◽  
Biological Evaluation ◽  
Dermal Fibroblasts ◽  
Pyrimidine Derivatives ◽  
Molecular Docking Study

In the present paper, new pyrimidine derivatives were designed, synthesized and analyzed in terms of their anticancer properties. The tested compounds were evaluated in vitro for their antitumor activity. The cytotoxic effect on normal human dermal fibroblasts (NHDF) was also determined. According to the results, all the tested compounds exhibited inhibitory activity on the proliferation of all lines of cancer cells (colon adenocarcinoma (LoVo), resistant colon adenocarcinoma (LoVo/DX), breast cancer (MCF-7), lung cancer (A549), cervical cancer (HeLa), human leukemic lymphoblasts (CCRF-CEM) and human monocytic (THP-1)). In particular, their feature stronger influence on the activity of P-glycoprotein of cell cultures resistant to doxorubicin than doxorubicin. Tested compounds have more lipophilic character than doxorubicin, which determines their affinity for the molecular target and passive transport through biological membranes. Moreover, the inhibitory potential against topoisomerase II and DNA intercalating properties of synthesized compounds were analyzed via molecular docking.

scholarly journals Antioxidant and Antiproliferative Potential of Bioactive Molecules Ursolic Acid and Thujone Isolated from Memecylon edule and Elaeagnus indica and Their Inhibitory Effect on Topoisomerase II by Molecular Docking Approach

2020 ◽  
Vol 2020 ◽  
pp. 1-12 ◽  
Author(s):  
Ramalingam Srinivasan ◽  
Arumugam Aruna ◽  
Jong Suk Lee ◽  
Myunghee Kim ◽  
Muthugounder Subramaniam Shivakumar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Ursolic Acid ◽  
Topoisomerase Ii ◽  
Docking Study ◽  
Inhibitory Effect ◽  
Significant Inhibition ◽  
Bioactive Molecules ◽  
Molecular Docking Study ◽  
Docking Approach ◽  
Free Radicals Scavenging

The present study aimed to evaluate the antioxidant and antiproliferative potential of ursolic acid and thujone isolated from leaves of Elaeagnus indica and Memecylon edule and their inhibitory effect on topoisomerase II using molecular docking study. The isolated ursolic acid and thujone were examined for different types of free radicals scavenging activity, the antiproliferative potential on U-937 and HT-60 cell lines by adopting standard methods. Further, these compounds were docked with the active site of the ATPase region of topoisomerase II. The findings of the research revealed that ursolic acid harbor strong antioxidant and antiproliferative capacity with low IC50 values than the thujone in all tested methods. Moreover, ursolic acid shows significant inhibition effect on topoisomerase II with a considerable docking score (−8.0312) and GLIDE energy (−51.86 kca/mol). The present outcome concludes that ursolic acid possesses significant antioxidant and antiproliferative potential, which can be used in the development of novel antioxidant and antiproliferative agents in the future.

scholarly journals Molecular Docking and Dynamics Investigations for Identifying Potential Inhibitors of the 3-Chymotrypsin-like Protease of SARS-CoV-2: Repurposing of Approved Pyrimidonic Pharmaceuticals for COVID-19 Treatment

Molecules ◽  
2021 ◽  
Vol 26 (24) ◽  
pp. 7458
Author(s):  
Amin Osman Elzupir
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Mechanics ◽  
Surface Area ◽  
Active Sites ◽  
Inhibitory Effect ◽  
Binding Energies ◽  
Poisson Boltzmann ◽  
The Stability ◽  
Dynamics Simulations

This study demonstrates the inhibitory effect of 42 pyrimidonic pharmaceuticals (PPs) on the 3-chymotrypsin-like protease of SARS-CoV-2 (3CLpro) through molecular docking, molecular dynamics simulations, and free binding energies by means of molecular mechanics–Poisson Boltzmann surface area (MM-PBSA) and molecular mechanics–generalized Born surface area (MM-GBSA). Of these tested PPs, 11 drugs approved by the US Food and Drug Administration showed an excellent binding affinity to the catalytic residues of 3CLpro of His41 and Cys145: uracil mustard, cytarabine, floxuridine, trifluridine, stavudine, lamivudine, zalcitabine, telbivudine, tipiracil, citicoline, and uridine triacetate. Their percentage of residues involved in binding at the active sites ranged from 56 to 100, and their binding affinities were in the range from −4.6 ± 0.14 to −7.0 ± 0.19 kcal/mol. The molecular dynamics as determined by a 200 ns simulation run of solvated docked complexes confirmed the stability of PP conformations that bound to the catalytic dyad and the active sites of 3CLpro. The free energy of binding also demonstrates the stability of the PP–3CLpro complexes. Citicoline and uridine triacetate showed free binding energies of −25.53 and −7.07 kcal/mol, respectively. Therefore, I recommend that they be repurposed for the fight against COVID-19, following proper experimental and clinical validation.

Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems

2019 ◽  
Author(s):  
Tatiana Woller ◽  
Ambar Banerjee ◽  
Nitai Sylvetsky ◽  
Xavier Deraet ◽  
Frank De Proft ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Basis Set ◽  
Dft Methods ◽  
Molecular Switching ◽  
Wide Range ◽  
Electronic Structure Methods ◽  
Explicitly Correlated ◽  
Relative Errors ◽  
The Stability ◽  
Basis Set Expansion

<p>Expanded porphyrins provide a versatile route to molecular switching devices due to their ability to shift between several π-conjugation topologies encoding distinct properties. Taking into account its size and huge conformational flexibility, DFT remains the workhorse for modeling such extended macrocycles. Nevertheless, the stability of Hückel and Möbius conformers depends on a complex interplay of different factors, such as hydrogen bonding, p···p stacking, steric effects, ring strain and electron delocalization. As a consequence, the selection of an exchange-correlation functional for describing the energy profile of topological switches is very difficult. For these reasons, we have examined the performance of a variety of wavefunction methods and density functionals for describing the thermochemistry and kinetics of topology interconversions across a wide range of macrocycles. Especially for hexa- and heptaphyrins, the Möbius structures have a pronouncedly stronger degree of static correlation than the Hückel and figure-eight structures, and as a result the relative energies of singly-twisted structures are a challenging test for electronic structure methods. Comparison of limited orbital space full CI calculations with CCSD(T) calculations within the same active spaces shows that post-CCSD(T) correlation contributions to relative energies are very minor. At the same time, relative energies are weakly sensitive to further basis set expansion, as proven by the minor energy differences between MP2/cc-pVDZ and explicitly correlated MP2-F12/cc-pVDZ-F12 calculations. Hence, our CCSD(T) reference values are reasonably well-converged in both 1-particle and n-particle spaces. While conventional MP2 and MP3 yield very poor results, SCS-MP2 and particularly SOS-MP2 and SCS-MP3 agree to better than 1 kcal mol<sup>-1</sup> with the CCSD(T) relative energies. Regarding DFT methods, only M06-2X provides relative errors close to chemical accuracy with a RMSD of 1.2 kcal mol<sup>-1</sup>. While the original DSD-PBEP86 double hybrid performs fairly poorly for these extended p-systems, the errors drop down to 2 kcal mol<sup>-1</sup> for the revised revDSD-PBEP86-NL, again showing that same-spin MP2-like correlation has a detrimental impact on performance like the SOS-MP2 results. </p>

Changes of Allergenicity and Conformational Structure of Egg Ovomucoid by Gamma Irradiation in the Basic Condition

2002 ◽  
Vol 7 (1) ◽  
pp. 52-56 ◽  
Author(s):  
Kun-Og Kang ◽  
Ju-Woon Lee ◽  
Cheo-Run Jo ◽  
Hong-Sun Yook ◽  
Myung-Woo Byun
Keyword(s):  
Gamma Irradiation ◽  
Conformational Structure

Design, Synthesis, Molecular Docking and Biological Evaluation of 1-(benzo[d]thiazol-2-ylamino)(phenyl)methyl)naphthalen-2-ol Derivatives as Antiproliferative Agents

2019 ◽  
Vol 16 (10) ◽  
pp. 837-845
Author(s):  
Sandhya Jonnala ◽  
Bhaskar Nameta ◽  
Murthy Chavali ◽  
Rajashaker Bantu ◽  
Pallavi Choudante ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Chinese Hamster Ovary Cells ◽  
Chinese Hamster ◽  
Mouse Skin ◽  
Coupling Reaction ◽  
Binding Mode ◽  
Biological Evaluation ◽  
Design Synthesis

A class of 1-((benzo[d]thiazol-2-ylamino)(phenyl)methyl)naphthalen-2-ol derivatives (4a-t) has been synthesized in good yields through a three component coupling reaction. The newly synthesized compounds were evaluated for their in vitro antiproliferative activity against five cell lines such as DU145 (human prostate cancer), MDA-MB-B231 (human breast cancer), SKOV3 (human ovarian cancer), B16-F10 (mouse skin melanoma) and CHO-K1 (Chinese hamster ovary cells), a noncancerous cell line. In vitro inhibitory activity indicates that compounds 4a, 4b, 4c, 4d, 4g, 4j, and 4o exhibited potent anti-proliferative behavior. Among them, compounds 4g, 4j and 4o found to be the most active members exhibiting remarkable growth inhibitory activity. Molecular docking facilitates to investigate the probable binding mode and key active site interactions in tubulins α and β proteins. The docking results are complementary to experimental results.

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