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

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

Screening a Panel of Topical Ophthalmic Medications against MMP-2 and MMP-9 to Investigate Their Potential in Keratoconus Management

(2022) Amany Belal et al.   MOLECULES

Isolation and In Silico SARS-CoV-2 Main Protease Inhibition Potential of Jusan Coumarin, a New Dicoumarin from Artemisia glauca

(2022) Yerlan M. Suleimen 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

Emetine suppresses SARS-CoV-2 replication by inhibiting interaction of viral mRNA with eIF4E

(2021) Ram Kumar et al.   ANTIVIRAL RESEARCH

New combination approaches to combat methicillin-resistant Staphylococcus aureus (MRSA)

(2021) Mohamed H. Sharaf et al.   Scientific Reports

Structure based pharmacophore modeling, virtual screening, molecular docking and ADMET approaches for identification of natural anti-cancer agents targeting XIAP protein

(2021) Firoz A. Dain Md Opo et al.   Scientific Reports

New quinoxaline derivatives as VEGFR-2 inhibitors with anticancer and apoptotic activity: Design, molecular modeling, and synthesis

(2021) Nawaf A. Alsaif et al.   BIOORGANIC CHEMISTRY

New bis([1,2,4]triazolo)[4,3-a:3',4'-c]quinoxaline derivatives as VEGFR-2 inhibitors and apoptosis inducers: design, synthesis, in silico studies, and anticancer evaluation

(2021) Mohammed M. Alanazi et al.   BIOORGANIC CHEMISTRY

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

Synthesis and Molecular Docking of Some Grossgemin Amino Derivatives as Tubulin Inhibitors Targeting Colchicine Binding Site

(2021) R. I. Jalmakhanbetova et al.   Journal of Chemistry

In Vitro and In Silico Cytotoxic and Antibacterial Activities of a Diterpene from Cousinia alata Schrenk

(2021) Almira Zhanzhaxina et al.   Journal of Chemistry

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

Discovery of thieno[2,3-d]pyrimidine-based derivatives as potent VEGFR-2 kinase inhibitors and anti-cancer agents

(2021) Souad A. El-Metwally et al.   BIOORGANIC CHEMISTRY

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

Comprehensive In Silico Screening of the Antiviral Potentialities of a New Humulene Glucoside from Asteriscus hierochunticus against SARS-CoV-2

(2021) Vincent O. Imieje et al.   Journal of Chemistry

Isolation, Crystal Structure, and In Silico Aromatase Inhibition Activity of Ergosta-5, 22-dien-3β-ol from the Fungus Gyromitra esculenta

(2021) Yerlan Melsuly Suleimen et al.   Journal of Chemistry

Isolation and In Silico Anti-COVID-19 Main Protease (Mpro) Activities of Flavonoids and a Sesquiterpene Lactone from Artemisia sublessingiana

(2021) Roza I. Jalmakhanbetova et al.   Journal of Chemistry

Discovery of new anticancer thiourea-azetidine hybrids: design, synthesis, in vitro antiproliferative, SAR, in silico molecular docking against VEGFR-2, ADMET, toxicity, and DFT studies

(2021) Deepa R. Parmar et al.   BIOORGANIC CHEMISTRY

New benzoxazole derivatives as potential VEGFR-2 inhibitors and apoptosis inducers: design, synthesis, anti-proliferative evaluation, flowcytometric analysis, and in silico studies

(2021) Hazem Elkady et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

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

Anticancer activity, spectroscopic and molecular docking of some new synthesized sugar hydrazones, Arylidene and α-Aminophosphonate derivatives

(2021) Hamada H. Amer et al.   Arabian Journal of Chemistry

Traditional ancient Egyptian medicine: A review

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

Discovery of new quinoxaline-based derivatives as anticancer agents and potent VEGFR-2 inhibitors: Design, synthesis, and in silico study

(2021) Mohammed M. Alanazi et al.   JOURNAL OF MOLECULAR STRUCTURE

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

(2020) Zhenming Jin et al.   NATURE

Remdesivir, lopinavir, emetine, and homoharringtonine inhibit SARS-CoV-2 replication in vitro

(2020) Ka-Tim Choy et al.   ANTIVIRAL RESEARCH

Screening of Some Sulfonamide and Sulfonylurea Derivatives as Anti-Alzheimer’s Agents Targeting BACE1 and PPARγ

(2020) Ning Li et al.   Journal of Chemistry

The SARS-CoV-2 main protease as drug target

(2020) Sven Ullrich et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Tetradecyl 2,3-dihydroxybenzoate alleviates oligodendrocyte damage following chronic cerebral hypoperfusion through IGF-1 receptor

(2020) Mahmoud I. Youssef et al.   NEUROCHEMISTRY INTERNATIONAL

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

[1,2,4]Triazolo[4,3-c]quinazoline and bis([1,2,4]triazolo)[4,3-a:4′,3′-c]quinazoline derived DNA intercalators: Design, synthesis, in silico ADMET profile, molecular docking and anti-proliferative evaluation studies

(2020) Khaled El-Adl et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Design, molecular docking, in vitro, and in vivo studies of new quinazolin-4(3H)-ones as VEGFR-2 inhibitors with potential activity against hepatocellular carcinoma

(2020) Ibrahim.H. Eissa et al.   BIOORGANIC CHEMISTRY

Two Pronged Approach for Prevention and Therapy of Covid-19 (Sars-CoV-2) by a Multi-targeted herbal Drug, a component of Ayurvedic decoction

(2020) Richa Shukla et al.   European Journal of Integrative Medicine

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

(2020) Tausif Altamash et al.   Processes

Design, synthesis, in silico ADMET profile and GABA‐A docking of novel phthalazines as potent anticonvulsants

(2019) Abdel‐Ghany A. El‐Helby et al.   ARCHIV DER PHARMAZIE

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

(2019) Ahmed M. Metwaly et al.   MOLECULES

The Chinese herbal formulae (Yitangkang) exerts an antidiabetic effect through the regulation of substance metabolism and energy metabolism in type 2 diabetic rats

(2019) Xueying Han et al.   JOURNAL OF ETHNOPHARMACOLOGY

Chemical Constituents of Stems and Leaves of Tagetespatula L. and Its Fingerprint

(2019) Yu-Meng Wang et al.   MOLECULES

Anticancer Pyrrolizines: Design, Synthesis, Caspase-3 activation and Micronucleus (MN) Induction

(2018) Amany Belal   Anti-Cancer Agents in Medicinal Chemistry

Evaluation on the antiviral activity of arctigenin against spring viraemia of carp virus

(2018) Yu-Feng Shen et al.   AQUACULTURE

Phthalazine-1,4-dione derivatives as non-competitive AMPA receptor antagonists: design, synthesis, anticonvulsant evaluation, ADMET profile and molecular docking

(2018) Abdel-Ghany A. El-Helby et al.   MOLECULAR DIVERSITY

Plant-derived verbascoside and isoverbascoside regulate Toll-like receptor 2 and 4-driven neutrophils priming and activation

(2018) Petya Dimitrova et al.   PHYTOMEDICINE

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

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

Molecular dynamics simulations and novel drug discovery

(2017) Xuewei Liu et al.   Expert Opinion on Drug Discovery

Computational Multitarget Drug Design

(2017) Weilin Zhang et al.   Journal of Chemical Information and Modeling

Aurantiamide acetate from baphicacanthus cusia root exhibits anti-inflammatory and anti-viral effects via inhibition of the NF-κB signaling pathway in Influenza A virus-infected cells

(2017) Beixian Zhou et al.   JOURNAL OF ETHNOPHARMACOLOGY

New α-Pyrone derivatives from the endophytic fungus Embellisia sp

(2017) Ahmed M. Metwaly et al.   MEDICINAL CHEMISTRY RESEARCH

Proteases and protease inhibitors in infectious diseases

(2017) Ayodeji A. Agbowuro et al.   MEDICINAL RESEARCH REVIEWS

Trachelogenin, a novel inhibitor of hepatitis C virus entry through CD81

(2016) Xi-Jing Qian et al.   JOURNAL OF GENERAL VIROLOGY

Synthesis, Biological Evaluation and 2D-QSAR Study of Halophenyl Bis-Hydrazones as Antimicrobial and Antitubercular Agents

(2015) Hatem Abdel-Aziz et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Anti-neuroinflammatory effect of aurantiamide acetate from the marine fungus Aspergillus sp. SF-5921: Inhibition of NF-κB and MAPK pathways in lipopolysaccharide-induced mouse BV2 microglial cells

(2014) Chi-Su Yoon et al.   INTERNATIONAL IMMUNOPHARMACOLOGY

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

Excipient-Assisted Vinpocetine Nanoparticles: Experiments and Molecular Dynamic Simulations

(2014) Cai-Xia Li et al.   MOLECULAR PHARMACEUTICS

Antileukemic α-pyrone derivatives from the endophytic fungus Alternaria phragmospora

(2014) Ahmed M. Metwaly et al.   TETRAHEDRON LETTERS

Molecular Similarity in Medicinal Chemistry

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

Graph-Based Consensus Clustering for Combining Multiple Clusterings of Chemical Structures

(2013) Faisal Saeed et al.   Molecular Informatics

Nigrosphaerin A a new isochromene derivative from the endophytic fungus Nigrospora sphaerica

(2013) Ahmed M. Metwaly et al.   Phytochemistry Letters

Molecular dynamics simulations and drug discovery

(2011) Jacob D Durrant et al.   BMC BIOLOGY

Pharmacophore modeling, molecular docking, QSAR, and in silico ADMET studies of gallic acid derivatives for immunomodulatory activity

(2011) Dharmendra Kumar Yadav et al.   JOURNAL OF MOLECULAR MODELING

Arctigenin Isolated from the Seeds ofArctium lappaAmeliorates Memory Deficits in Mice

(2011) In-Ah Lee et al.   PLANTA MEDICA

Antiviral Lead Compounds from Marine Sponges

(2010) Sunil Sagar et al.   Marine Drugs

How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space

(2009) Andreas Bender et al.   Journal of Chemical Information and Modeling

Corn husk as a novel substrate for the production of rifamycin B by isolated Amycolatopsis sp. RSP 3 under SSF

(2009) Y. Mahalaxmi et al.   PROCESS BIOCHEMISTRY

Inefficient entry of vicriviroc-resistant HIV-1 via the inhibitor-CCR5 complex at low cell surface CCR5 densities

(2009) Pavel Pugach et al.   VIROLOGY