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Most Cited Articles

Molecular Docking: Principles, Advances, and its Applications in Drug Discovery

The New Era of Drug Discovery: The Power of Computer-aided Drug Design (CADD)

Survey on medicinal plants and herbs in traditional iranian medicine with anti-oxidant, anti-viral, anti-microbial, and anti-inflammation properties

In Silico Identification of New Anti-SARS-CoV-2 Agents from Bioactive Phytocompounds Targeting the Viral Spike Glycoprotein and Human TLR4

Chalcones and bis-chalcones analogs as DPPH and ABTS radical scavengers

The Importance of Salicylic Acid, Humic Acid and Fulvic Acid on Crop Production

Combinatorics, Big Data, Neural Network & AI for Medicinal Chemistry & Drug Administration

Synthetic Transformation of 4-fluorobenzoic Acid to 4-fluorobenzohydrazide Schiff Bases and 1,3,4-Oxadiazole Analogs having DPPH Radical Scavenging Potential

Phytoestrogens as Potential Antiandrogenic Agents Against Prostate Cancer: An In Silico Analysis

Synthesis, Antimicrobial Activity, and Molecular Modeling Studies of Some Benzoxazole Derivatives

Description and In silico ADME Studies of US-FDA Approved Drugs or Drugs under Clinical Trial which Violate the Lipinski’s Rule of 5

Repurposing FDA-approved Drugs Targeting SARS-CoV2 3CLpro: A Study by Applying Virtual Screening, Molecular Dynamics, MM-PBSA Calculations and Covalent Docking

Identification of Potential Inhibitors for Severe Acute Respiratory Syndrome-related Coronavirus 2 (SARS-CoV-2) Angiotensin-converting Enzyme 2 and the Main Protease from Anatolian Traditional Plants

Recent Advances in Drug Design and Delivery Across Biological Barriers Using Computational Models

Molecular docking analysis of flavonoid compounds with matrix metal-loproteinase-8 for the identification of potential effective inhibitors

Design, Synthesis, and In Silico Studies of Novel N-(2-Aminophenyl)-2,3-Diphenylquinoxaline-6-Sulfonamide Derivatives Targeting Receptor-Binding Domain (RBD) of SARS-CoV-2 Spike Glycoprotein and their Evaluation as Antimicrobial and Antimalarial Agents

Design and Prediction of ADME/Tox Properties of Novel Magnolol Derivatives as Anticancer Agents for NSCLC Using 3D-QSAR, Molecular Dock-ing, MOLCAD and MM-GBSA Studies

Synthesis and Anticancer Activities of Novel Bis-chalcones Incorporating the 1,3-diphenyl-1H-pyrazole Moiety: In Silico and In Vitro Studies

New chalcone derivatives with pyrazole and sulfonamide pharmacophores as carbonic anhydrase inhibitors

Importance of Thymoquinone, Sulforaphane, Phloretin, and Epigallocatechin and their Health Benefits

Neuroprotective and Neuroregenerative Effects of Shikonin-mediated Inhibition of NF-κB/Stat3 in Alcoholic Encephalopathy

In-silico study to identify dietary molecules as potential sars-cov-2 agents

Synthesis, Biological Evaluation, and Docking Analysis of Novel Tetrahy-drobenzothiophene Derivatives

Exploration of Luteolin as Potential Anti-COVID-19 Agent: Molecular Docking, Molecular Dynamic Simulation, ADMET and DFT Analysis

Tetralone scaffolds and their potential therapeutic applications

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