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16+ results
Field: Nonlinear Optical Materials Research

DFT studies on vibrational and electronic spectra, HOMO–LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate

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Mohammad Abdul Mumit, Tarun Kumar Pal, Md. Ashraful Alam, Md. Al‐Amin‐Al‐Azadul Islam et al.

Journal: Journal of Molecular Structure
Year: 2020
Citations: 449

Benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate (compound 1) is a bidentate and nitrogen-sulfur containing Schiff base, which has been synthesized by the condensation reaction of S-benzylndithiocarbazate and 2,4,5-trimethoxybenzaldehyde. The theoretical calculations of the mentio...

Physical SciencesChemistryOrganic ChemistryOpen Access
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Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand

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Saira Naseem, Muhammad Khalid, Muhammad Nawaz Tahir, Mohammad A. Halim et al.

Journal: Journal of Molecular StructureYear: 2017Citations: 100
Physical SciencesMaterials ScienceElectronic, Optical and Magnetic MaterialsOpen Access
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Nonlinear Optical Properties of 2D Materials and their Applications

Verified

Zhixiang Xie, Tianxiang Zhao, Xuechao Yu, Junjia Wang

Journal: SmallYear: 2024Citations: 94

2D materials are a subject of intense research in recent years owing to their exclusive photoelectric properties. With giant nonlinear susceptibility and perfect phase matching, 2D materials have marvelous nonlinear light-matter interactions. The nonlinear optical properties of 2D materials are of g...

Physical SciencesPhysics and AstronomyAtomic and Molecular Physics, and Optics
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The study of impurities effect on the growth and nucleation kinetics of potassium dihydrogen phosphate

Verified

Jiban Podder

Journal: Journal of Crystal GrowthYear: 2002Citations: 75
Physical SciencesMaterials ScienceElectronic, Optical and Magnetic Materials
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A theoretical study of allopurinol drug sensing by carbon and boron nitride nanostructures: DFT, QTAIM, RDG, NBO and PCM insights

Verified

Md. Helal Miah, Md. Rakib Hossain, Md. Saiful Islam, Tahmina Ferdous et al.

Journal: RSC AdvancesYear: 2021Citations: 61

GNS) and favorable short recovery time (in the millisecond range) of BNNC can make it an efficient detector for the APN drug molecule.

Physical SciencesMaterials ScienceMaterials ChemistryOpen Access
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The inhibitory effect of some natural bioactive compounds against SARS-CoV-2 main protease: insights from molecular docking analysis and molecular dynamic simulation

Verified

Doaa A. Abdelrheem, Shimaa A. Ahmed, H. R. Abd El-Mageed, Hussein S. Mohamed et al.

Journal: Journal of Environmental Science and Health Part AYear: 2020Citations: 57

This work aimed at evaluating the inhibitory effect of ten natural bioactive compounds (1-10) as potential inhibitors of SARS-CoV-2-3CL main protease (PDB ID: 6LU7) and SARS-CoV main proteases (PDB IDs: 2GTB and 3TNT) by molecular docking analysis. The inhibitory effect of all studied compounds was ...

Physical SciencesComputer ScienceComputational Theory and MathematicsOpen Access
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Structural modification of aspirin to design a new potential cyclooxygenase (COX-2) inhibitors

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Monir Uzzaman, Tareq Mahmud

Journal: In Silico PharmacologyYear: 2020Citations: 56

Aspirin (Asp) is one of the most important and ancient member of nonsteroidal anti-inflammatory drugs (NSAID), commonly used in medication of fever, pain and inflammation. It can inhibit the synthesis of prostaglandin by blocking the cyclooxygenase (COX). Attempts have been taken to analyze aspirin ...

Health SciencesMedicinePharmacologyOpen Access
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Co(II), Ni(II), and Cu(II) Complexes Containing Isatin-Based Schiff Base Ligand: Synthesis, Physicochemical Characterization, DFT Calculations, Antibacterial Activity, and Molecular Docking Analysis

Verified

Saddam Hossain, K. A. Khushy, M. Abdul Latif, Md. Faruk Hossen et al.

Journal: Russian Journal of General ChemistryYear: 2022Citations: 54

Schiff base ligand [3-(2-hydroxyphenylimino)-1,3-dihydroindol-2-one] was synthesized by the condensation reaction of isatin with 2-aminophenol. The Schiff base and its metal complexes with Co(II), Ni(II), and Cu(II) and ions were permeated by 1H NMR, IR, elemental analysis, ESI-MS spectroscopy, elec...

Health SciencesMedicineOncology
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Molecular docking, dynamics simulation and ADMET prediction of Acetaminophen and its modified derivatives based on quantum calculations

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Monir Uzzaman, Jakaria Shawon, Zainul Abedin Siddique

Journal: SN Applied SciencesYear: 2019Citations: 51
Physical SciencesMaterials ScienceElectronic, Optical and Magnetic MaterialsOpen Access
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The prediction and theoretical study for chemical reactivity, thermophysical and biological activity of morpholinium nitrate and nitrite ionic liquid crystals: A DFT study

Verified

Mohammad Jahidul Islam, Ajoy Kumer, Nuruzzaman Sarker, Sunanda Paul et al.

Journal: Advanced Journal of Chemistry-Section AYear: 2019Citations: 51

As the morpholine and morphine have been used all over the world as pain killer drugs even used in cancer treatment, so the morpholine is more demanding chemical molecule. In our work, the morpholine has included the addition of inorganic anions like nitrate and nitrite for forming morpholinium base...

Physical SciencesChemical EngineeringCatalysisOpen Access
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Synthesis, X-ray crystallographic, spectroscopic and computational studies of aminothiazole derivatives

Verified

Muhammad Adeel, Ataualpa Albert Carmo Braga, Muhammad Nawaz Tahir, Fazal Haq et al.

Journal: Journal of Molecular StructureYear: 2016Citations: 50
Physical SciencesMaterials ScienceElectronic, Optical and Magnetic MaterialsOpen Access
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Methyl β-D-galactopyranoside esters as potential inhibitors for SARS-CoV-2 protease enzyme: synthesis, antimicrobial, PASS, molecular docking, molecular dynamics simulations and quantum computations

Verified

Md R. Amin, Farhana Yasmin, Sujan Dey, Shafi Mahmud et al.

Journal: Glycoconjugate JournalYear: 2022Citations: 41

Carbohydrate esters are significant in medicinal chemistry because of their efficacy for the synthesis of biologically active drugs. In the present study, methyl β-D-galactopyranoside (MGP) was treated with various acyl halides to produce 6-O-acyl MGP esters by direct acylation method with an excell...

Physical SciencesChemistryOrganic ChemistryOpen Access
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Molecular structure, spectral (FT-IR, FT-Raman, Uv-Vis, and fluorescent) properties and quantum chemical analyses of azomethine derivative of 4-aminoantipyrine

Verified

Mohammad Sayed Alam, Dong‐Ung Lee

Journal: Journal of Molecular StructureYear: 2020Citations: 40

A detail of the theoretical study on the molecular geometry and the infrared vibrational frequency assignments of (E)-4-(2-methoxybenzylideneamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one (MBA-dMPP), a bioactive azomethine analog of antipyrine, have been reported and compared with the experimenta...

Physical SciencesMaterials ScienceElectronic, Optical and Magnetic Materials
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Optimization of structures, biochemical properties of ketorolac and its degradation products based on computational studies

Verified

Monir Uzzaman, Mohammad Nasir Uddin

Journal: DARU Journal of Pharmaceutical SciencesYear: 2019Citations: 40

Background Ketorolac (KTR) is used as an analgesic drug with an efficacy close to that of the opioid family. It is mainly used for the short term treatment of post-operative pain. It can inhibit the prostaglandin synthesis by blocking cyclooxygenase (COX). Methods In this investigation, the inherent...

Physical SciencesMaterials ScienceElectronic, Optical and Magnetic MaterialsOpen Access
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Synthesis, characterization, molecular modeling, antioxidant and microbial properties of some Titanium(IV) complexes of schiff bases

Verified

Mohammad Nasir Uddin, Sonia Khandaker, Moniruzzaman, Md. Shaharier Amin et al.

Journal: Journal of Molecular StructureYear: 2018Citations: 37

The titanium(IV) complexes of Schiff bases derived from aroylhydrazine e.g. benzoylhydrazine, salicyloylhydrazine, nicotinic acid hydrazide with aldehyde or ketone are reported and characterized based on UV–vis spectroscopy, (Infra-red) IR spectra, 1H NMR spectra, mass spectra, magnetic susceptibili...

Health SciencesMedicineOncology
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