4.5 Article

DFT, hirshfeld and molecular docking studies of a hybrid compound-2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate as a promising anti -breast cancer agent

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Evaluation of electronic and biological interactions between N-[4-(Ethylsulfamoyl)phenyl]acetamide and some polar liquids (IEFPCM solvation model) with Fukui function and molecular docking analysis

G. Bharathy et al.

Summary: The structural parameters, electron behavior, wave function, and biological properties of N-[4-(Ethylsulfonyl)phenyl]acetamide are investigated using the Gaussian 16 W DFT tool. Analysis includes optimized geometrical properties, electron localization functions, intermolecular interactions, and vibrational spectroscopic assignment. The drug mechanism ADMET and molecular inspiration values are predicted, and a molecular docking study is conducted to investigate fungal and cancer activities of the compound.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Crystallography

Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium trichloroacetate monohydrate

Ramalingam Sangeetha et al.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS (2018)

Article Crystallography

Synthesis, growth, optical and mechanical studies of ferroelectric urea-oxalic acid single crystals

R. Ezhil Vizhi et al.

JOURNAL OF CRYSTAL GROWTH (2016)

Article Chemistry, Multidisciplinary

Hyperpolarizability, Hirshfeld, and density functional theory computations of a nonlinear optical picrate

R. Agilandeswari et al.

MOLECULAR CRYSTALS AND LIQUID CRYSTALS (2016)

Article Spectroscopy

Enhancement of nonlinear optical (NLO) properties of indigo through modification of auxiliary donor, donor and acceptor

Asif Mahmood et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2015)

Article Chemistry, Multidisciplinary

Quantum Chemical Designing of Novel Organic Non-Linear Optical Compounds

Asif Mahmood et al.

BULLETIN OF THE KOREAN CHEMICAL SOCIETY (2014)

Article Chemistry, Multidisciplinary

Theoretical investigation for the designing of novel antioxidants

Asif Mahmood et al.

CANADIAN JOURNAL OF CHEMISTRY (2013)

Article Chemistry, Multidisciplinary

The electrostatic potential: an overview

Jane S. Murray et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)

Article Chemistry, Multidisciplinary

2.4-Diamino-6-methyl-1,3,5-triazin-1-ium trifluoroacetate

Genivaldo Julio Perpetuo et al.

ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS (2007)

Article Biochemistry & Molecular Biology

Synthesis of 2,4,6-tri-substituted-1,3,5-triazines

CAM Afonso et al.

MOLECULES (2006)

Article Chemistry, Physical

Nonlinear response theory with relaxation: The first-order hyperpolarizability

P Norman et al.

JOURNAL OF CHEMICAL PHYSICS (2005)