Synthesis of New Organoselenium-Based Succinanilic and Maleanilic Derivatives and In Silico Studies as Possible SARS-CoV-2 Main Protease Inhibitors

Design, Synthesis, Spectroscopic Inspection, DFT and Molecular Docking Study of Metal Chelates Incorporating Azo Dye Ligand for Biological Evaluation

(2023) Mohamed Ali Ibrahim Al-Gaber et al.   Materials

Design, Synthesis, and Biological Evaluation of Novel Hydroxamic Acid-Based Organoselenium Hybrids

(2023) Jameelah S. Alotaibi et al.   Pharmaceuticals

Docking of COVID-19 main protease and TD-DFT/DMOl3 simulated method, synthesis, and characterization with hybrid nanocomposite thin films and its applications

(2023) A.R. Ghazy et al.   Surfaces and Interfaces

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

Newly synthesized series of oxoindole–oxadiazole conjugates as potential anti-SARS-CoV-2 agents: in silico and in vitro studies

(2022) Rana M. El-Masry et al.   NEW JOURNAL OF CHEMISTRY

Ligand-based design and synthesis of N'-Benzylidene-3,4-dimethoxybenzohydrazide derivatives as potential antimicrobial agents; evaluation by in vitro, in vivo, and in silico approaches with SAR studies

(2022) Rogy R. Ezz Eldin et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

An In Silico investigation for acyclovir and its derivatives to fight the COVID-19: Molecular docking, DFT calculations, ADME and td-Molecular dynamics simulations

(2022) Madhur Babu Singh et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

A call for an independent inquiry into the origin of the SARS-CoV-2 virus

(2022) Neil L. Harrison et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

In silico mutational analysis of ACE2 to check the susceptibility of lung cancer patients towards COVID-19

(2022) Zumama Khalid et al.   Scientific Reports

One-Pot Multicomponent Polymerization, Metal-, and Non-Metal-Catalyzed Synthesis of Organoselenium Compounds

(2022) Saad Shaaban et al.   Polymers

Ligand-based design, synthesis, computational insights, and in vitro studies of novel N-(5-Nitrothiazol-2-yl)-carboxamido derivatives as potent inhibitors of SARS-CoV-2 main protease

(2022) Mohamed Elagawany et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Novel Organoselenium Redox Modulators with Potential Anticancer, Antimicrobial, and Antioxidant Activities

(2022) Marwa Sak et al.   Antioxidants

Anticoagulants as Potential SARS-CoV-2 Mpro Inhibitors for COVID-19 Patients: In Vitro, Molecular Docking, Molecular Dynamics, DFT, and SAR Studies

(2022) Ayman Abo Elmaaty et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Ultrasound promoted synthesis of new azo fused dihydropyrano[2,3-c]pyrazole derivatives: In vitro antimicrobial, anticancer, DFT, in silico ADMET and Molecular docking studies.

(2022) Nagarajan Nagasundaram et al.   JOURNAL OF MOLECULAR STRUCTURE

Exploring the inhibitory potential of Saussurea costus and Saussurea involucrata phytoconstituents against the Spike glycoprotein receptor binding domain of SARS-CoV-2 Delta (B.1.617.2) variant and the main protease (Mpro) as therapeutic candidates, using Molecular docking, DFT, and ADME/Tox studies

(2022) Selma Houchi et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, DFT, Biological and Molecular Docking Analysis of Novel Manganese(II), Iron(III), Cobalt(II), Nickel(II), and Copper(II) Chelate Complexes Ligated by 1-(4-Nitrophenylazo)-2-naphthol

(2022) Yousef A. A. Alghuwainem et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Organoselenocyanates Tethered Methyl Anthranilate Hybrids with Promising Anticancer, Antimicrobial, and Antioxidant Activities

(2022) Batool Al-Abdallah et al.   Inorganics

Ni(II), Pd(II) and Pt(II) complexes with SNO-group thiosemicarbazone and DMSO: Synthesis, characterization, DFT, molecular docking and cytotoxicity

(2022) Md. Azharul Arafath et al.   JOURNAL OF MOLECULAR STRUCTURE

Characterization the performances of twofold resveratrol integrated compounds in binding with SIRT1 by molecular dynamics simulation and molecular mechanics/generalized Born surface area (MM/GBSA) calculation

(2021) Shanshan Shi et al.   CHEMICAL PHYSICS

Identification of ebselen and its analogues as potent covalent inhibitors of papain-like protease from SARS-CoV-2

(2021) Ewelina Weglarz-Tomczak et al.   Scientific Reports

Selenium as a Bioactive Micronutrient in the Human Diet and Its Cancer Chemopreventive Activity

(2021) Dominika Radomska et al.   Nutrients

Chemopreventive and Anticancer Property of Selenoproteins in Obese Breast Cancer

(2021) Supriya Bevinakoppamath et al.   Frontiers in Pharmacology

Annulation of Enals with Carbamoylpropiolates via NHC-Catalyzed Enolate Pathway: Access to Functionalized Maleimides/Iso-maleimides and Synthesis of Aspergillus FH-X-213

(2021) Amol B. Viveki et al.   JOURNAL OF ORGANIC CHEMISTRY

Inhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivatives

(2021) Kangsa Amporndanai et al.   Nature Communications

The Mpro structure-based modifications of ebselen derivatives for improved antiviral activity against SARS-CoV-2 virus

(2021) Zhen Qiao et al.   BIOORGANIC CHEMISTRY

l-Arginine Improves Solubility and ANTI SARS-CoV-2 Mpro Activity of Rutin but Not the Antiviral Activity in Cells

(2021) Luca Sancineto et al.   MOLECULES

Synthesis and investigation of anti-COVID19 ability of ferrocene Schiff base derivatives by quantum chemical and molecular docking

(2021) Ghulam Abbas et al.   JOURNAL OF MOLECULAR STRUCTURE

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

(2020) Zhenming Jin et al.   NATURE

Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur

(2020) Zhenming Jin et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Micronutrients Selenomethionine and Selenocysteine Modulate the Redox Status of MCF-7 Breast Cancer Cells

(2020) Daniel Gabriel Pons et al.   Nutrients

Potential therapeutic use of ebselen for COVID-19 and other respiratory viral infections

(2020) Helmut Sies et al.   FREE RADICAL BIOLOGY AND MEDICINE

Molecular characterization of ebselen binding activity to SARS-CoV-2 main protease

(2020) Cintia A. Menéndez et al.   Science Advances

Progress in Developing Inhibitors of SARS-CoV-2 3C-Like Protease

(2020) Qingxin Li et al.   Microorganisms

Discovery of Potential Flavonoid Inhibitors Against COVID-19 3CL Proteinase Based on Virtual Screening Strategy

(2020) Zhongren Xu et al.   Frontiers in Molecular Biosciences

Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (Mpro): DFT, QSAR, molecular docking, and in silico toxicity analysis

(2020) Ranjan K. Mohapatra et al.   JOURNAL OF KING SAUD UNIVERSITY SCIENCE

In silico ADME and Toxicity Prediction of Ceftazidime and Its Impurities

(2019) Ying Han et al.   Frontiers in Pharmacology

Intestinal Permeability and Drug Absorption: Predictive Experimental, Computational and In Vivo Approaches

(2019) David Dahlgren et al.   Pharmaceutics

The other view: the trace element selenium as a micronutrient in thyroid disease, diabetes, and beyond

(2019) Lutz Schomburg   Hormones-International Journal of Endocrinology and Metabolism

Cytoprotective and antioxidant properties of organic selenides for the myelin-forming cells, oligodendrocytes

(2018) Saad Shaaban et al.   BIOORGANIC CHEMISTRY

Bioconjugation with Maleimides: A useful Tool for Chemical Biology

(2018) Pedro Miguel pimenta Gois et al.   CHEMISTRY-A EUROPEAN JOURNAL

Study of molecular structure, chemical reactivity and first hyperpolarizability of a newly synthesized N -(4-oxo-2-phenylquinazolin-3(4H)-yl)-1H-indole-2-carboxamide using spectral analysis

(2017) Aniruddh Prasad Chaudhary et al.   JOURNAL OF MOLECULAR STRUCTURE

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

DFT studies on the origin of regioselective ring-opening of terminal epoxides during copolymerization with CO2

(2016) Chuang Liu et al.   CHINESE JOURNAL OF POLYMER SCIENCE

SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening

(2016) Vincent Zoete et al.   Journal of Chemical Information and Modeling

Vibrational spectroscopic studies, Fukui functions, HOMO-LUMO, NLO, NBO analysis and molecular docking study of (E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one, a potential precursor to bioactive agents

(2016) Reem I. Al-Wabli et al.   JOURNAL OF MOLECULAR STRUCTURE

Maleimide-bearing nanogels as novel mucoadhesive materials for drug delivery

(2016) Prasopchai Tonglairoum et al.   Journal of Materials Chemistry B

A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine

(2016) Sandeep Pokharia et al.   MAIN GROUP METAL CHEMISTRY

DOCKTITE—A Highly Versatile Step-by-Step Workflow for Covalent Docking and Virtual Screening in the Molecular Operating Environment

(2015) Christoph Scholz et al.   Journal of Chemical Information and Modeling

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

(2015) Douglas E. V. Pires et al.   JOURNAL OF MEDICINAL CHEMISTRY

Methods of Selenium Supplementation: Bioavailability and Determination of Selenium Compounds

(2015) Malgorzata Bodnar et al.   CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION

Molecular structure, vibrational spectra and nonlinear optical properties of 2,5-dimethylanilinium chloride monohydrate: A density functional theory approach

(2014) Sameh Guidara et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Pre-Antiretroviral Therapy Serum Selenium Concentrations Predict WHO Stages 3, 4 or Death but not Virologic Failure Post-Antiretroviral Therapy

(2014) Rupak Shivakoti et al.   Nutrients

Cytochrome P450 enzymes in drug metabolism: Regulation of gene expression, enzyme activities, and impact of genetic variation

(2013) Ulrich M. Zanger et al.   PHARMACOLOGY & THERAPEUTICS

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

(2012) Christopher A. Lipinski et al.   ADVANCED DRUG DELIVERY REVIEWS

Ethaselen: a potent mammalian thioredoxin reductase 1 inhibitor and novel organoselenium anticancer agent

(2011) Lihui Wang et al.   FREE RADICAL BIOLOGY AND MEDICINE

Revisiting the General Solubility Equation: In Silico Prediction of Aqueous Solubility Incorporating the Effect of Topographical Polar Surface Area

(2011) Jogoth Ali et al.   Journal of Chemical Information and Modeling

Bioactive conformation analysis of cyclic imides as protoporphyrinogen oxidase inhibitor by combining DFT calculations, QSAR and molecular dynamic simulations

(2009) Li Zhang et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Multicomponent reactions for the synthesis of multifunctional agents with activity against cancer cells

(2009) Saad Shabaan et al.   CHEMICAL COMMUNICATIONS

Medicinal Chemistry and the Molecular Operating Environment (MOE): Application of QSAR and Molecular Docking to Drug Discovery

(2008) Santiago Vilar et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY