Molecular crystals and computational exploration of imines as drugs with reference to SARS-CoV-2 viral proteins

In-silico molecular modelling studies of some camphor imine based compounds as anti-influenza A (H1N1) pdm09 virus agents

(2023) Mustapha Abdullahi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Promising Schiff bases in antiviral drug design and discovery

(2023) Shikha Kaushik et al.   MEDICINAL CHEMISTRY RESEARCH

Syntheses, DFT studies and comparatively photovoltaic applications of some pyrene-imine hybrid derivatives

(2023) Musa Erdoğan et al.   OPTICAL MATERIALS

Synthesis and in Silico Investigation of Organoselenium-Clubbed Schiff Bases as Potential Mpro Inhibitors for the SARS-CoV-2 Replication

(2023) Saad Shaaban et al.   Life-Basel

Synthesis and characterization of novel copper(ii) complexes as potential drug candidates against SARS-CoV-2 main protease

(2022) Sunil Kumar et al.   NEW JOURNAL OF CHEMISTRY

Molecular docking, X-ray crystallography, Hirshfeld surface and computational studies of N-((2,3-dichlorophenyl)(ethoxy)methyl)-2-methoxy-4-nitrobenzenamine

(2022) Sunil Kumar et al.   MOLECULAR CRYSTALS AND LIQUID CRYSTALS

Therapeutical Potential of Imines; Synthesis, Single Crystal Structure, Computational, Molecular Modeling, and ADMET Evaluation

(2022) Digdem Tatlidil et al.   ACS Omega

Synthesis of Crystalline Fluoro-Functionalized Imines, Single Crystal Investigation, Hirshfeld Surface Analysis, and Theoretical Exploration

(2022) Muhammad Ashfaq et al.   ACS Omega

Identification of SARS-CoV-2 inhibitors targeting Mpro and PLpro using in-cell-protease assay

(2022) Anoop Narayanan et al.   Communications Biology

Synthesis, antimicrobial, molecular docking and molecular dynamics studies of lauroyl thymidine analogs against SARS-CoV-2: POM study and identification of the pharmacophore sites

(2022) Mohammed Anowar Hosen et al.   BIOORGANIC CHEMISTRY

Green Synthesis, Characterization, Antimicrobial and Anticancer Screening of New Metal Complexes Incorporating Schiff Base

(2022) Ali M. Hassan et al.   ACS Omega

Nucleoside Analogs and Nucleoside Precursors as Drugs in the Fight against SARS-CoV-2 and Other Coronaviruses

(2021) Nicola Borbone et al.   MOLECULES

Molecular designing, crystal structure determination and in silico screening of copper(II) complexes bearing 8-hydroxyquinoline derivatives as anti-COVID-19

(2021) Arif Ali et al.   BIOORGANIC CHEMISTRY

Structure-based drug design of an inhibitor of the SARS-CoV-2 (COVID-19) main protease using free software: A tutorial for students and scientists

(2021) Sheng Zhang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Janus Emulsion Biosensors for Anti-SARS-CoV-2 Spike Antibody

(2021) Jie Li et al.   ACS Central Science

Mechanisms of SARS-CoV-2 entry into cells

(2021) Cody B. Jackson et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY

α-Ketoamides as Broad-Spectrum Inhibitors of Coronavirus and Enterovirus Replication: Structure-Based Design, Synthesis, and Activity Assessment

(2020) Linlin Zhang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Amino Acid Schiff Base Bearing Benzophenone Imine As a Platform for Highly Congested Unnatural α-Amino Acid Synthesis

(2020) Yohei Matsumoto et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

(2020) Zhenming Jin et al.   NATURE

Cell entry mechanisms of SARS-CoV-2

(2020) Jian Shang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Amantadine copper(II) chloride conjugate with possible implementation in influenza virus inhibition

(2020) C.N. Banti et al.   POLYHEDRON

Exploring the SARS-CoV-2 virus-host-drug interactome for drug repurposing

(2020) Sepideh Sadegh et al.   Nature Communications

Syntheses, spectroscopic characterization, SOD-like properties and antibacterial activities of dimer copper (II) and nickel (II) complexes based on imine ligands containing 2-aminothiophenol moiety: X-ray crystal structure determination of disulfide Schiff bases

(2018) Sulakshna Bharti et al.   JOURNAL OF MOLECULAR STRUCTURE

Covalent organic frameworks based on Schiff-base chemistry: synthesis, properties and potential applications

(2016) José L. Segura et al.   CHEMICAL SOCIETY REVIEWS

The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment –Olex2dissected

(2015) Luc J. Bourhis et al.   Acta Crystallographica A-Foundation and Advances

SHELXT– Integrated space-group and crystal-structure determination

(2015) George M. Sheldrick   Acta Crystallographica A-Foundation and Advances

Annuloselectivity in Cycloadditions of Ketenes with Imines: A DFT Study

(2012) Xinyao Li et al.   JOURNAL OF ORGANIC CHEMISTRY

Schiff bases: A short review of their antimicrobial activities

(2010) Cleiton M. da Silva et al.   Journal of Advanced Research

OLEX2: a complete structure solution, refinement and analysis program

(2009) Oleg V. Dolomanov et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Assessment of the “6-31+G** + LANL2DZ” Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes

(2009) Yue Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hirshfeld surface analysis

(2008) Mark A. Spackman et al.   CRYSTENGCOMM

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

(2008) Julian Tirado-Rives et al.   Journal of Chemical Theory and Computation