Halogen bonding: A halogen-centered noncovalent interaction yet to be understood

PR Varadwaj, A Varadwaj, HM Marques - Inorganics, 2019 - mdpi.com
In addition to the underlying basic concepts and early recognition of halogen bonding, this
paper reviews the conflicting views that consistently appear in the area of noncovalent …

DFT study of therapeutic potential of graphitic carbon nitride (g-C3N4) as a new drug delivery system for carboplatin to treat cancer

M Shamim, M Perveen, S Nazir, M Hussnain… - Journal of Molecular …, 2021 - Elsevier
DFT studies were performed to evaluate the chemotherapeutic potential of gC 3 N 4 as a
drug carrier for carboplatin in cancer treatment. The optimized, electronic and excited-state …

Computational study of inclusion complex of l-Glutamine/beta-Cycldextrin: Electronic and intermolecular interactions investigations

L Ismahan, N Leila, M Fatiha, G Abdelkrim… - Journal of Molecular …, 2020 - Elsevier
Density functional theory (DFT) calculations at the B97-D3/6-31G (d) level are performed to
investigate the inclusion complex of l-Glutamine/β–Cyclodextrin. The results indicate, the …

Quantitative investigations of intermolecular interactions in 2-amino-3-nitropyridine polymorphs: inputs from quantum mechanical calculations

S Islam, P Dey, P Das, SK Seth - Journal of Molecular Structure, 2023 - Elsevier
Two polymorphic forms (Form–I and Form–II) of 2-amino-3-nitropyridine are structurally
characterized by single crystal X-ray diffraction analysis and compared with another …

Combined experimental and theoretical studies of Quinoxalinone-based Spiropyrrolidines: Estimation of non-covalent interactions

D Tsering, P Dey, T Amin, A Goswami… - Journal of Molecular …, 2024 - Elsevier
Dipolar cycloaddition reaction of azomethine ylides (generated in situ) with (E)-3-
styrylquinoxalin-2 (1H)-one as dipolarophile was developed to access a quinoxalinone …

A DFT approach for finding therapeutic potential of two dimensional (2D) graphitic carbon nitride (GCN) as a drug delivery carrier for curcumin to treat cardiovascular …

M Ilyas, AR Ayu, RA Shehzad, MA Khan… - Journal of Molecular …, 2022 - Elsevier
The density functional theory (DFT) analysis is used to predict the therapeutic potential of
Graphitic carbon nitride (GCN) as a medicinal carrier for curcumin for the treatment of …

On the importance of unconventional Cu⋯ π interaction in tetrachloro-bis (1, 10-phenanthroline)-dicopper (II) complex: Insights from experiment and theory

P Dey, A Hossain, SK Seth - Journal of Molecular Structure, 2024 - Elsevier
A copper-phenanthroline complex, namely [bis (μ 2‑chloro)-dichloro-bis (1, 10-
phenanthroline)-di-copper (II)] has been synthesized and structurally characterized by single …

Quantitative analysis of the interplay of hydrogen bonds in M (II)-hexaaqua complexes with HMTA [M (II)= Co (II), Mg (II); HMTA= hexamethylenetetramine]

P Dey, S Islam, SK Seth - Journal of Molecular Structure, 2023 - Elsevier
Two octahedral hexaaqua complexes, namely hexa-aqua-cobalt (II) dinitrate bis (
hexamethylenetetramine) tetrahydrate and hexa-aqua-mangnesium (II) dinitrate bis …

Unravelling the nature of binding of cubane and substituted cubanes within cucurbiturils: A DFT and NCI study

NS Venkataramanan, A Suvitha, Y Kawazoe - Journal of Molecular Liquids, 2018 - Elsevier
The nature of interactions between the neutral, charged and substituted cubane, within
cucurbituril host were analyzed employing the dispersion corrected density functional …

Mapping the Interaction Landscape of Adenosine and Minoxidil Sulfate Using an Independent Gradient Model Based on Hirshfeld Partition and Interaction Region …

SA Sunny, A Prakash, R Almeer… - The Journal of Physical …, 2024 - ACS Publications
Using theoretical techniques, the interactions between adenosine (AD) and minoxidil sulfate
(MS) were studied using the DFT/M06-2X/aug-cc-pVDZ level of theory. The formation of the …