Structure‐based Virtual Screening, ADMET analysis, and molecular dynamics simulation of Moroccan natural compounds as candidates α‐amylase inhibitors
Current treatments for diabetes mellitus are ineffective, as evidenced by the rise in diabetes
cases. This has forced researchers to develop novel chemicals as drugs to block the …
cases. This has forced researchers to develop novel chemicals as drugs to block the …
Persistent prevalence of non-covalent interaction in pyrimidine containing sulfonamide derivative: A quantum computational analysis
A novel pyrimidine containing sulfonamide derivative has been synthesized and
characterized by spectroscopic techniques like FT-IR, NMR and Mass. Single crystal X-ray …
characterized by spectroscopic techniques like FT-IR, NMR and Mass. Single crystal X-ray …
Insight into the application of amino acid-functionalized MIL-101 (Cr) micro fluids for high-efficiency CO2 absorption: Effect of amine number and surface area
FB Jahromi, A Elhambakhsh, P Keshavarz, F Panahi - Fuel, 2023 - Elsevier
Today, the combination of liquid absorbents and different additives like nano/micro particles
(NPs, MPs) and amines for carbon dioxide (CO 2) absorption has significantly increased. In …
(NPs, MPs) and amines for carbon dioxide (CO 2) absorption has significantly increased. In …
N, N'-bis (2-bromobenzylidene)-2, 2'-diaminodiphenyldisulfide (BBDD): Insights of crystal structure, DFT, QTAIM, PASS, ADMET and molecular docking studies
In the present research work, a single crystal of N, N'-bis (2-bromobenzylidene)-2, 2′-
diaminodiphenyl disulfide (BBDD) is analyzed by S-XRD and computational technique. The …
diaminodiphenyl disulfide (BBDD) is analyzed by S-XRD and computational technique. The …
Structural elucidation of 1: 4: 4 stochiometric form of thymine–gallic acid cocrystal hydrate: Hirshfeld surface analysis, 3D energy framework, DFT calculations, and …
Physical and chemical property enhancement of an active pharmaceutical ingredient
through a multicomponent form is an integral part of the pharmaceutical research. A novel …
through a multicomponent form is an integral part of the pharmaceutical research. A novel …
Exploration of crystal structure, supramolecular organization, and computational studies of a novel pyrazole derivative: A structural and theoretical perspectives
An eminent challenge in contemporary medicine and pharmacy is the identification of
powerful, biologically active, and benign anti-COVID drugs. The objective of this work is to …
powerful, biologically active, and benign anti-COVID drugs. The objective of this work is to …
Enchant OH⋅⋅⋅ O interactions in hydrated 6-amino-2-methoxypyrimidin-4 (3H) one resembles as water flow in the channel: crystallographic and theoretical …
In this present investigation, a hydrated single crystal of new, 6-amino-2-methoxypyrimidin-4
(3 H) one (AMP) has been grown using slow solvent evaporation technique. The single …
(3 H) one (AMP) has been grown using slow solvent evaporation technique. The single …
[PDF][PDF] Molecular Docking and Dynamic Simulation Studies of Cu (II) Metal Complexes with Covid-19 main Protease
SR Kumaraswamy, KJ Pampa, S Nagashree, P Mallu… - 2022 - nanobioletters.com
Although the vaccine against the COVID-19 pandemic has been achieved, therapeutics still
have to design to treat the infected patients. Several studies by the scientific communities …
have to design to treat the infected patients. Several studies by the scientific communities …
Gallic acid-butyramide monohydrate cocrystal: Crystal growth, Structural insights, Theoretical calculations and Molecular docking studies against COVID-19 main …
Single crystal X-ray diffraction is the only experimental technique available to elucidate the
complete three-dimensional structure of the samples at molecular and atomic levels. But this …
complete three-dimensional structure of the samples at molecular and atomic levels. But this …