A combined spectroscopic and quantum chemical approach to study the molecular interaction between anti-inflammatory drug Hydrocortisone and amino acid L …

J Saikia, TG Devi, T Karlo - Journal of Molecular Structure, 2023 - Elsevier
The work presented in the manuscript addresses the molecular interaction of Hydrocortisone
with l-Phenylalanine accomplished by density functional theory (B3LYP/6–311 G (d, p)), and …

Multicomponent Crystals of Clozapine with Improved Solubility: A Combined Theoretical and Experimental Strategy on Coformer Screening and Structure–Property

C Li, C Zhang, Y Yan, W Liang, J Xu… - Crystal Growth & …, 2023 - ACS Publications
It is extremely challenging but greatly significant to predict the appropriate cocrystal/salt
coformers for the design and preparation of functional multicomponent crystals without an …

Complementary supramolecular drug associates in perfecting the multidrug therapy against multidrug resistant bacteria

P Sahoo - Frontiers in Immunology, 2024 - frontiersin.org
The inappropriate and inconsistent use of antibiotics in combating multidrug-resistant
bacteria exacerbates their drug resistance through a few distinct pathways. Firstly, these …

Combined computational/experimental investigation of new cocrystals of the drug bosentan

R Barbas, A Portell, CA Hunter, R Prohens… - …, 2022 - pubs.rsc.org
We report the discovery of new cocrystals of bosentan, a drug used in the treatment of
pulmonary artery hypertension, with succinic acid, resorcinol, and 4-hydroxybenzoic acid …

Experimental and quantum chemical studies of nicotinamide-oxalic acid salt: hydrogen bonding, AIM and NBO analysis

P Verma, A Srivastava, P Tandon, MR Shimpi - Frontiers in Chemistry, 2022 - frontiersin.org
The computational modeling supported with experimental results can explain the overall
structural packing by predicting the hydrogen bond interactions present in any cocrystals …

An experimental and computational investigation of the elusive anhydrous form of Oxyma-B

R Prohens, R Barbas, BG de la Torre, F Albericio… - …, 2023 - pubs.rsc.org
We report the crystal structure of the anhydrous form of Oxyma-B, a relevant racemization
suppressor for peptide synthesis, solved by direct space methodologies with X-Ray Powder …

Insights into structural, spectroscopic, and hydrogen bonding interaction patterns of nicotinamide–oxalic acid (form I) salt by using experimental and theoretical …

P Verma, A Srivastava, P Tandon, MR Shimpi - Frontiers in Chemistry, 2023 - frontiersin.org
In the present work, nicotinamide–oxalic acid (NIC-OXA, form I) salt was crystallized by slow
evaporation of an aqueous solution. To understand the molecular structure and …

Dual-mode Janus Structural-Color films toward an integrated sensing device with synergistic optical and electrical outputs

ZL Wang, ZP Deng, F Wang, XL Wang, YZ Wang… - Chemical Engineering …, 2023 - Elsevier
Real-time sensing technologies have shown significant importance for environmental
management, chemical monitoring, and industrial production. Current chemical sensors with …

Molecular structure, hydrogen bonding interactions and docking simulations of nicotinamide (monomeric and trimeric models) by using spectroscopy and theoretical …

P Verma, A Srivastava, P Prajapati… - Polycyclic Aromatic …, 2024 - Taylor & Francis
The present work focuses on the structural properties, spectroscopic signatures,
intermolecular hydrogen bonding interactions, chemical and biological activity of …

Insight into Formation, Synchronized Release and Stability of Co-Amorphous Curcumin-Piperine by Integrating Experimental-Modeling Techniques

J Han, Y Yang, Y Hou, M Tang, Y Zhang, Y Zhu… - Journal of …, 2024 - Elsevier
Intermolecular interactions between drug and co-former are crucial in the formation, release
and physical stability of co-amorphous system. However, the interactions remain difficult to …