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

Physicochemical characterization of C-phycocyanin from Plectonema sp. and elucidation of its bioactive potential through in silico approach

(2022) Arbab Husain et al.   CELLULAR AND MOLECULAR BIOLOGY

Expression, Purification, and Comparative Inhibition of Helicobacter pylori Urease by Regio-Selectively Alkylated Benzimidazole 2-Thione Derivatives

(2022) Salih Osman Mohammed et al.   MOLECULES

Isolation and In Silico Anti-SARS-CoV-2 Papain-Like Protease Potentialities of Two Rare 2-Phenoxychromone Derivatives from Artemisia spp.

(2022) Yerlan M. Suleimen et al.   MOLECULES

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

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

Drug Repurposing of the Alcohol Abuse Medication Disulfiram as an Anti-Parasitic Agent

(2021) Debbie-Ann Shirley et al.   Frontiers in Cellular and Infection Microbiology

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

(2021) You Lu et al.   Pharmaceuticals

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

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 new quinoxaline-2(1H)-one-based anticancer agents targeting VEGFR-2 as inhibitors: Design, synthesis, and anti-proliferative evaluation

(2021) Khaled El-Adl 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

Vaccination against COVID-19: A systematic review and meta-analysis of acceptability and its predictors

(2021) Qiang Wang et al.   PREVENTIVE MEDICINE

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

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

Anti-inflammatory Strategies for Schizophrenia: A Review of Evidence for Therapeutic Applications and Drug Repurposing

(2020) Jonghee Hong et al.   Clinical Psychopharmacology and Neuroscience

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

Drug repurposing approach to fight COVID-19

(2020) Thakur Uttam Singh et al.   Pharmacological Reports

High-resolution structures of the SARS-CoV-2 2′-O-methyltransferase reveal strategies for structure-based inhibitor design

(2020) Monica Rosas-Lemus et al.   Science Signaling

Design, synthesis, and anti-proliferative evaluation of new quinazolin-4(3H)-ones as potential VEGFR-2 inhibitors

(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

Computer-based identification of potential compounds from Salviae miltiorrhizae against Neirisaral adhesion A regulatory protein

(2020) Md. Oliullah Rafi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Drug Repurposing Approaches to Combating Viral Infections

(2020) Jay Trivedi et al.   Journal of Clinical Medicine

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

(2020) Tausif Altamash et al.   Processes

Advancing Drug Discovery via Artificial Intelligence

(2019) H.C. Stephen Chan et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Recent Drug-Repurposing-Driven Advances in the Discovery of Novel Antibiotics

(2018) Ananda Kumar Konreddy et al.   CURRENT MEDICINAL CHEMISTRY

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

Drug repurposing: progress, challenges and recommendations

(2018) Sudeep Pushpakom et al.   NATURE REVIEWS DRUG DISCOVERY

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

Molecular dynamics simulations and novel drug discovery

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

Drug repurposing in cancer

(2017) Linda Sleire et al.   PHARMACOLOGICAL RESEARCH

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

(2015) Jumin Lee et al.   Journal of Chemical Theory and Computation

Molecular Similarity in Medicinal Chemistry

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

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best et al.   Journal of Chemical Theory and Computation

Determination of Ensemble-Average Pairwise Root Mean-Square Deviation from Experimental B-Factors

(2010) Antonija Kuzmanic et al.   BIOPHYSICAL JOURNAL

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY