Modeling the structure and reactivity landscapes of a pyrazole-ammonium ionic derivative using wavefunction-dependent characteristics and screening for potential anti-inflammatory activity-Reference-Cited by-同舟云学术

Modeling the structure and reactivity landscapes of a pyrazole-ammonium ionic derivative using wavefunction-dependent characteristics and screening for potential anti-inflammatory activity

Published:2021-07-30 Issue: Volume: Page:1-13
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Al-Otaibi Jamelah S.¹,Sheena Mary Y.²,Fazil Shiji³,Mary Y. Shyma²,Sarala S.⁴

Affiliation:

1. Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia

2. Thushara, Kollam, Kerala, India

3. Department of Chemistry, Mannaniya College of Arts and Science, Pangode, Kerala, India

4. Department of Physics, Kanchi Shri Krishna College of Arts and Science, Kanchipuram, Tamil Nadu, India

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2021.1957020

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1. Quantum computational studies, spectroscopic (FT-IR, FT-Raman and UV–Vis) profiling, natural hybrid orbital and molecular docking analysis on 2,4 Dibromoaniline

2. Synthesis of new N,N′-Pd(Pt) complexes based on sulfanyl pyrazoles, and investigation of their in vitro anticancer activity

3. Quantum mechanical and photovoltaic studies on the cocrystals of hydrochlorothiazide with isonazid and malonamide

4. Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile, a potential chemotherapeutic agent

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