RETRACTED: Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)

H Louis, DE Charlie, IO Amodu, I Benjamin, TE Gber… - ACS …, 2022 - ACS Publications
Upon various investigations conducted in search for a nanosensor material with the best
sensing performance, the need to explore these materials cannot be overemphasized as …

Exploring pyrimidine-based azo dyes: vibrational spectroscopic assignments, TD-DFT investigation, chemical reactivity, HOMO-LUMO, ELF, LOL and NCI-RDG …

AR Guerroudj, EU Mughal, N Naeem, A Sadiq… - … Acta Part A: Molecular …, 2024 - Elsevier
Theoretical computations of pyrimidine-based azo dyes were performed by the DFT
approach using the B3LYP/6− 31G (d, p) basis set. The molecules were optimized based on …

A DFT approach for finding therapeutic potential of graphyne as a nanocarrier in the doxorubicin drug delivery to treat cancer

M Perveen, L Noreen, M Waqas, RF Mehmood… - Journal of Molecular …, 2023 - Elsevier
In the present work, the drug-loading efficacy of graphyne (GYN) for doxorubicin (DOX) drug
is investigated for the first time by using density functional theory (DFT). Doxorubicin drug is …

The experimental and theoretical spectroscopic elucidation of molecular structure, electronic properties, thermal analysis, biological evaluation, and molecular …

T Chaudhary, MK Chaudhary, S Jain, P Tandon… - Journal of Molecular …, 2023 - Elsevier
Experimental techniques, such as vibrational spectroscopy (FT-IR and FT-Raman), UV–
visible, thermal analysis (DSC), along with quantum chemical calculations based on density …

Surface modification of transition metals (TM: Mn, Fe, Co) decorated Pt-doped carbon quantum dots (Pt@ CQDs) nanostructure as nonenzymatic sensors for …

I Benjamin, BO Ekpong, HY Abdullah… - Materials Science in …, 2024 - Elsevier
To develop a method for the detection of nitrotyrosine (NTS), transition metals: cobalt (Co),
Iron (Fe), and Manganese (Mn) decorated Platinum-doped carbon quantum dot (Pt@ CQDs) …

Melioration of Paddy Straw to produce cellulase-free xylanase and bioactives under Solid State Fermentation and deciphering its impact by Life Cycle Assessment

G Singh, S Samuchiwal, P Hariprasad… - Bioresource Technology, 2022 - Elsevier
Aiming towards zero waste management of Paddy straw (PS), the study offers a novel route
for production of cellulase-free xylanase, using consortia of Trichoderma spp. under Solid …

Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19

M Ilyas, S Muhammad, J Iqbal, S Amin, AG Al-Sehemi… - Chemical Papers, 2022 - Springer
The world is now facing intolerable damage in all sectors of life because of the deadly
COVID-19 pandemic caused by the severe acute respiratory syndrome coronavirus 2. The …

Host-guest coupling to potentially increase the bio-accessibility of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea by nanocarrier graphyne for brain tumor therapy, a …

AR Ayub, M Ilyas, N Hassan, K Irshad, M Zeshan… - Journal of Molecular …, 2023 - Elsevier
This study aimed to explore the potential of Host-Guest coupling with Nanocarrier graphyne
(GPH) to enhance the bioavailability of the drug 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea …

Exploring the interaction between graphyne and Purinethol: A DFT study of drug loading capacity

R Zainul, AQ Khaleel, HH Ahmed, SV Menon… - Computational and …, 2024 - Elsevier
Within this piece of research, DFT calculations were undertaken in order to investigate the
drug-loading performance of graphyne for Purinethol. In order to evaluate the possibility of …

Controlled supramolecular interactions for targeted release of amiodarone drug through graphyne to treat cardiovascular diseases: An in silico study

M Perveen, NMA Hadia, A Noreen… - Journal of Molecular …, 2023 - Elsevier
In the current study, the drug loading ability of graphyne (GY) for the amiodarone (AMD)
drug is investigated for the first time. The efficacy of GY as a carrier for amiodarone (a …