Doping and dedoping processes of polypyrrole: DFT study with hybrid functionals

H Ullah, AHA Shah, S Bilal, K Ayub - The Journal of Physical …, 2014 - ACS Publications
Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations at the
UB3LYP/6-31G (d) level have been performed to investigate the tunable nature, ie, doping …

Design, optimization, manufacture and characterization of Efavirenz-loaded flaxseed oil nanoemulsions

P Mazonde, SMM Khamanga, RB Walker - Pharmaceutics, 2020 - mdpi.com
The formation, manufacture and characterization of low energy water-in-oil (w/o)
nanoemulsions prepared using cold pressed flaxseed oil containing efavirenz was …

Fabrication of efavirenz loaded nano-formulation using quality by design (QbD) based approach: exploring characterizations and in vivo safety

VC Gurumukhi, SB Bari - Journal of Drug Delivery Science and Technology, 2020 - Elsevier
Quality by design (QbD) approach was practically applied in fabrication of nanostructured
lipid carrier (NLC) encapsulating efavirenz (EF) to ensure the quality in product. Initially, risk …

Polymorphism of anti-HIV drug efavirenz: investigations on thermodynamic and dissolution properties

C Fandaruff, GS Rauber, AM Araya-Sibaja… - Crystal growth & …, 2014 - ACS Publications
Polymorphs, cocrystals, solvates, and hydrates have been reported for efavirenz (EFV),
which is part of high activity antiretroviral therapy (HAART), and it is considered to be the …

Transition-metal-free synthesis of trifluoromethylated benzoxazines via a visible-light-promoted tandem difunctionalization of o-vinylanilides with …

P Natarajan, D Chuskit - New Journal of Chemistry, 2022 - pubs.rsc.org
9, 10-Phenanthrenedione (PQ) visible-light photocatalysis for the synthesis of a series of
trifluoromethylated benzoxazines in good to excellent yields has been developed by using N …

Solid crystal suspension of Efavirenz using hot melt extrusion: Exploring the role of crystalline polyols in improving solubility and dissolution rate

JN Pawar, RA Fule, M Maniruzzaman… - Materials Science and …, 2017 - Elsevier
Poor aqueous solubility of drugs has emerged as a major issue for pharmaceutical scientists
from many decades. The current study explores the manufacture and development of a …

DFT study of structural, vibrational and electronic properties of polyaniline pernigraniline model compounds

AK Mishra - Journal of Computational Science, 2015 - Elsevier
Polypernigraniline is the only polyaniline to possess a doubly degenerate ground state. In
the present work using density functional theory (DFT) calculations, the structural, vibrational …

Vibrational spectroscopy and density functional theory analysis of 3-O-caffeoylquinic acid

S Mishra, P Tandon, PJ Eravuchira… - … Acta Part A: Molecular …, 2013 - Elsevier
Density functional theory (DFT) calculations are being performed to investigate the
geometric, vibrational, and electronic properties of the chlorogenic acid isomer 3-CQA (1R …

Development of spectroscopic methods for assessing polymorphic content of efavirenz

TA Rosa, MVG Oliveira, LM França… - Brazilian Journal of …, 2024 - SciELO Brasil
The present work aimed to develop a new method for assessing the content of mixtures of
polymorphic forms I and II of the drug Efavirenz (EFV) by vibrational spectroscopic …

A combined TD-DFT and spectroscopic investigation of the solute–solvent interactions of efavirenz

MA Jordaan, P Singh, BS Martincigh - Spectrochimica Acta Part A …, 2016 - Elsevier
Efavirenz, commercially known as Sustiva® or Stocrin®, is a first-line antiretroviral treatment
for HIV/AIDS. The clinical efficacy of efavirenz is, however, hindered by its solubility. We …