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

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

Molecular recognition of bio-active triterpenoids from Swertia chirayita towards hepatitis Delta antigen: a mechanism through docking, dynamics simulation, Gibbs free energy landscape

(2023) Maheswata Moharana et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

(2022) Saad Shaaban et al.   Polymers

Synthesis, crystal structure, DFT and molecular docking studies of N-acetyl-2,4-[diaryl-3-azabicyclo[3.3.1]nonan-9-yl]-9-spiro-4′-acetyl-2′-(acetylamino)-4′,9-dihydro-[1′,3′,4′]-thiadiazoles: A potential SARS-nCoV-2 Mpro (COVID-19) inhibitor

(2022) Ramachandran Rajamanickam et al.   JOURNAL OF MOLECULAR STRUCTURE

Boerhavia diffusa plant extract can be a new potent therapeutics against mutant nephrin protein responsible for type1 nephrotic syndrome: Insight into hydrate-ligand docking interactions and molecular dynamics simulation study

(2022) Satya Narayan Sahu et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

New Benzimidazole‐Based Fe (III) and Cr (III) Complexes: Characterization, Bioactivity Screening, and Theoretical Implementations Using DFT and Molecular Docking Analysis

(2022) Nadia A. A. Elkanzi et al.   APPLIED ORGANOMETALLIC CHEMISTRY

Seven metal-based bi-dentate NO azocoumarine complexes: Synthesis, physicochemical properties, DFT calculations, drug-likeness, in vitro antimicrobial screening and molecular docking analysis

(2022) Aly Abdou et al.   INORGANICA CHIMICA ACTA

Fabrication, structural elucidation, theoretical, TD-DFT, vibrational calculation and molecular docking studies of some novel adenine imine chelates for biomedical applications

(2022) Ahmed M. Abu-Dief et al.   JOURNAL OF MOLECULAR LIQUIDS

Novel organoselenium-based N-mealanilic acid and its zinc (II) chelate: Catalytic, anticancer, antimicrobial, antioxidant, and computational assessments

(2022) Saad Shaaban et al.   JOURNAL OF MOLECULAR LIQUIDS

Synthesis, characterization, and DFT study of linear and non-linear optical properties of some novel thieno[2,3-b]thiophene azo dye derivatives

(2022) E. Kh Shokr et al.   MATERIALS CHEMISTRY AND PHYSICS

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

Synthesis, structural, DFT, antibacterial, antifungal, anti-inflammatory, and molecular docking analysis of new VO(II), Fe(III), Mn(II), Zn(II), and Ag(I) complexes based on 4-((2-hydroxy-1-naphthyl)azo) benzenesulfonamide

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

Synthesis, physicochemical properties, biological, molecular docking and DFT investigation of Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) complexes of the 4-[(5-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazono]methyl}phenyl 4-methylbenzenesulfonate Schiff-base ligand

(2022) Nadia A.A. Elkanzi et al.   POLYHEDRON

Anticancer, Antimicrobial, and Antioxidant Activities of Organodiselenide-Tethered Methyl Anthranilates

(2022) Batool Al-Abdallah et al.   Biomolecules

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

(2022) Batool Al-Abdallah et al.   Inorganics

Insights into the Recent Synthetic Advances of Organoselenium Compounds

(2021) Priyanka N. Makhal et al.   ChemistrySelect

Toxicology and pharmacology of synthetic organoselenium compounds: an update

(2021) Cristina W. Nogueira et al.   ARCHIVES OF TOXICOLOGY

Target-Based Evaluation of “Drug-Like” Properties and Ligand Efficiencies

(2021) Paul D. Leeson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Modern Organoselenium Catalysis: Opportunities and Challenges

(2021) Lihao Liao et al.   SYNLETT

Synthesis of Organoselenium Compounds with Elemental Selenium

(2021) Yang‐Tong Ma et al.   ADVANCED SYNTHESIS & CATALYSIS

Small molecule selenium-containing compounds: Recent development and therapeutic applications

(2021) Hongyan Chuai et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

The emerging role of selenium metabolic pathways in cancer: New therapeutic targets for cancer

(2021) Kalishwaralal Kalimuthu et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

A possible potential COVID-19 drug candidate: Diethyl 2-(2-(2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetyl)hydrazono)malonate: Docking of disordered independent molecules of a novel crystal structure, HSA/DFT/XRD and cytotoxicity

(2021) Mohcine Missioui et al.   Arabian Journal of Chemistry

Nano-selenium Supplementation Increases Selenoprotein (Sel) Gene Expression Profiles and Milk Selenium Concentration in Lactating Dairy Cows

(2020) Liqiang Han et al.   BIOLOGICAL TRACE ELEMENT RESEARCH

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

(2020) Zhenming Jin et al.   NATURE

Molecular dynamics simulation, free energy landscape and binding free energy computations in exploration the anti-invasive activity of amygdalin against metastasis

(2020) Khattab Al-Khafaji et al.   COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE

Synthesis of potentially new schiff bases of N-substituted-2-quinolonylacetohydrazides as anti-COVID-19 agents

(2020) Mohammed B. Alshammari et al.   JOURNAL OF MOLECULAR STRUCTURE

Impact of Selenium Deficiency on Inflammation, Oxidative Stress, and Phagocytosis in Mouse Macrophages

(2019) Jianwen Xu et al.   BIOLOGICAL TRACE ELEMENT RESEARCH

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

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

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

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

Toxicology and pharmacology of selenium: emphasis on synthetic organoselenium compounds

(2011) Cristina W. Nogueira et al.   ARCHIVES OF TOXICOLOGY