Computer-assisted drug discovery of potential natural inhibitors of the SARS-CoV-2 RNA-dependent RNA polymerase through a multi-phase in silico approach

Ligand and Structure-Based In Silico Determination of the Most Promising SARS-CoV-2 nsp16-nsp10 2′-o-Methyltransferase Complex Inhibitors among 3009 FDA Approved Drugs

(2022) Ibrahim H. Eissa et al.   MOLECULES

Multi-Phase In Silico Discovery of Potential SARS-CoV-2 RNA-Dependent RNA Polymerase Inhibitors among 3009 Clinical and FDA-Approved Related Drugs

(2022) Eslam B. Elkaeed et al.   Processes

A Multistage In Silico Study of Natural Potential Inhibitors Targeting SARS-CoV-2 Main Protease

(2022) Eslam B. Elkaeed et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Multi-Step In Silico Discovery of Natural Drugs against COVID-19 Targeting Main Protease

(2022) Eslam B. Elkaeed et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Structure-Based Virtual Screening, Docking, ADMET, Molecular Dynamics, and MM-PBSA Calculations for the Discovery of Potential Natural SARS-CoV-2 Helicase Inhibitors from the Traditional Chinese Medicine

(2022) Ahmed M. Metwaly et al.   Journal of Chemistry

Discovery of Potential SARS-CoV-2 Papain-like Protease Natural Inhibitors Employing a Multi-Phase In Silico Approach

(2022) Eslam B. Elkaeed et al.   Life-Basel

First structure–activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery

(2021) Sk. Abdul Amin et al.   MOLECULAR DIVERSITY

Plasma Hsp90 levels in patients with systemic sclerosis and relation to lung and skin involvement: a cross-sectional and longitudinal study

(2021) Hana Štorkánová et al.   Scientific Reports

A New Computer Model for Evaluating the Selective Binding Affinity of Phenylalkylamines to T-Type Ca2+ Channels

(2021) You Lu et al.   Pharmaceuticals

Human endeavor for anti-SARS-CoV-2 pharmacotherapy: A major strategy to fight the pandemic

(2021) Ruixuan Wang et al.   BIOMEDICINE & PHARMACOTHERAPY

In Silico Studies of Some Isoflavonoids as Potential Candidates against COVID-19 Targeting Human ACE2 (hACE2) and Viral Main Protease (Mpro)

(2021) Mohamed S. Alesawy et al.   MOLECULES

Support vector regression-based QSAR models for prediction of antioxidant activity of phenolic compounds

(2021) Ying Shi   Scientific Reports

Comprehensive Virtual Screening of the Antiviral Potentialities of Marine Polycyclic Guanidine Alkaloids against SARS-CoV-2 (COVID-19)

(2021) Amr El-Demerdash et al.   Biomolecules

In silico strategies for modeling RNA aptamers and predicting binding sites of their molecular targets

(2021) Alejandro Escamilla-Gutiérrez et al.   NUCLEOSIDES NUCLEOTIDES & NUCLEIC ACIDS

In Silico Screening of Semi-Synthesized Compounds as Potential Inhibitors for SARS-CoV-2 Papain-like Protease: Pharmacophoric Features, Molecular Docking, ADMET, Toxicity and DFT Studies

(2021) Mohamed S. Alesawy et al.   MOLECULES

In Silico Exploration of Potential Natural Inhibitors against SARS-Cov-2 nsp10

(2021) Ibrahim H. Eissa et al.   MOLECULES

Traditional ancient Egyptian medicine: A review

(2021) Ahmed M. Metwaly et al.   SAUDI JOURNAL OF BIOLOGICAL SCIENCES

Isomorphism: `molecular similarity to crystal structure similarity' in multicomponent forms of analgesic drugs tolfenamic and mefenamic acid

(2020) Subham Ranjan et al.   IUCrJ

Computer-aided screening for potential TMPRSS2 inhibitors: a combination of pharmacophore modeling, molecular docking and molecular dynamics simulation approaches

(2020) Mukhtar Oluwaseun Idris et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Design and discovery of new 1,2,4‐triazolo[4,3‐ c ]quinazolines as potential DNA intercalators and topoisomerase II inhibitors

(2020) Mohamed S. Alesawy et al.   ARCHIV DER PHARMAZIE

Effect of Hydrogen Bond Donors and Acceptors on CO2 Absorption by Deep Eutectic Solvents

(2020) Tausif Altamash et al.   Processes

Black Ginseng and Its Saponins: Preparation, Phytochemistry and Pharmacological Effects

(2019) Ahmed M. Metwaly et al.   MOLECULES

Molecular Dynamics Simulation for All

(2018) Scott A. Hollingsworth et al.   NEURON

Development of an in silico prediction model for chemical-induced urinary tract toxicity by using naïve Bayes classifier

(2018) Hui Zhang et al.   MOLECULAR DIVERSITY

How Structural Biologists and the Protein Data Bank Contributed to Recent FDA New Drug Approvals

(2018) John D. Westbrook et al.   STRUCTURE

An evaluation of in-silico methods for predicting solute partition in multiphase complex fluids – A case study of octanol/water partition coefficient

(2018) Mattia Turchi et al.   CHEMICAL ENGINEERING SCIENCE

From malaria to cancer: Computational drug repositioning of amodiaquine using PLIP interaction patterns

(2017) Sebastian Salentin et al.   Scientific Reports

Toxicology Strategies for Drug Discovery: Present and Future

(2015) Eric A. G. Blomme et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview

(2015) I.B. Obot et al.   CORROSION SCIENCE

PLIP: fully automated protein–ligand interaction profiler

(2015) Sebastian Salentin et al.   NUCLEIC ACIDS RESEARCH

The FDA-approved natural product dihydroergocristine reduces the production of the Alzheimer’s disease amyloid-β peptides

(2015) Xiling Lei et al.   Scientific Reports

In Silico ADMET Prediction: Recent Advances, Current Challenges and Future Trends

(2013) Feixiong Cheng et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Ziconotide: a clinical update and pharmacologic review

(2013) Jason E Pope et al.   EXPERT OPINION ON PHARMACOTHERAPY

Molecular Similarity in Medicinal Chemistry

(2013) Gerald Maggiora et al.   JOURNAL OF MEDICINAL CHEMISTRY

Cytarabine Dose for Acute Myeloid Leukemia

(2011) Bob Löwenberg et al.   NEW ENGLAND JOURNAL OF MEDICINE

Toxicity Testing in the 21st Century: A Vision and a Strategy

(2010) Daniel Krewski et al.   JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH-PART B-CRITICAL REVIEWS