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

Hepatocellular Carcinoma in Chronic Viral Hepatitis: Where Do We Stand?

(2022) Francesco Paolo Russo et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Virtual screening, molecular dynamics and binding energy-MM-PBSA studies of natural compounds to identify potential EcR inhibitors against Bemisia tabaci Gennadius

(2022) Harmilan Kaur Mangat et al.   PLoS One

Evaluation of binding performance of bioactive compounds against main protease and mutant model spike receptor binding domain of SARS-CoV-2: Docking, ADMET properties and molecular dynamics simulation study

(2022) Maheswata Moharana et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

CB-Dock2: improved protein–ligand blind docking by integrating cavity detection, docking and homologous template fitting

(2022) Yang Liu et al.   NUCLEIC ACIDS RESEARCH

Identification of phytochemicals from Eclipta alba and assess their potentiality against Hepatitis C virus envelope glycoprotein: virtual screening, docking, and molecular dynamics simulation study

(2022) Maheswata Moharana et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Ways to Eliminate Viral Hepatitis as a Global Health Threat

(2022) Robert Flisiak et al.   Viruses-Basel

Computational efforts to identify natural occurring compounds from phyllanthus niruri that target hepatitis B viral infections: DFT, docking and dynamics simulation study

(2022) Maheswata Moharana et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Interferon‐based treatment of chronic hepatitis D

(2022) Lisa Sandmann et al.   LIVER INTERNATIONAL

Berberis lyceum and Fumaria indica: in vitro cytotoxicity, antioxidant activity, and in silico screening of their selected phytochemicals as novel hepatitis C virus nonstructural protein 5A inhibitors

(2021) Koloko Brice Landry et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Reappraisal of trifluperidol against Nsp3 as a potential therapeutic for novel COVID-19: a molecular docking and dynamics study

(2021) Ajita Pandey et al.   Future Virology

Structurally modified compounds of hydroxychloroquine, remdesivir and tetrahydrocannabinol against main protease of SARS-CoV-2, a possible hope for COVID-19: Docking and molecular dynamics simulation studies

(2021) Deepak Mishra et al.   JOURNAL OF MOLECULAR LIQUIDS

Update on the management and treatment of viral hepatitis

(2021) Patricia Holanda Almeida et al.   WORLD JOURNAL OF GASTROENTEROLOGY

Computational Insights into the Structural Dynamics of MDA5 Variants Associated with Aicardi–Goutières Syndrome and Singleton–Merten Syndrome

(2021) Vijayakumar Gosu et al.   Biomolecules

Can we cure hepatitis B virus with novel direct‐acting antivirals?

(2020) Maria G. Martinez et al.   LIVER INTERNATIONAL

Screening of plant-based natural compounds as a potential COVID-19 main protease inhibitor: an in silico docking and molecular dynamics simulation approach

(2020) Ranabir Majumder et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Biflavonoids from Rhus succedanea as probable natural inhibitors against SARS-CoV-2: a molecular docking and molecular dynamics approach

(2020) Kiran Lokhande et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Selective hepatitis B and D virus entry inhibitors from the group of pentacyclic lupane-type betulin-derived triterpenoids

(2020) Michael Kirstgen et al.   Scientific Reports

Adsorptive behavior of zeolitic imidazolate framework-8 towards anionic dye in aqueous media: Combined experimental and molecular docking study

(2019) Jagannath Panda et al.   JOURNAL OF MOLECULAR LIQUIDS

DataWarrior: an evaluation of the open-source drug discovery tool

(2019) Edgar López-López et al.   Expert Opinion on Drug Discovery

Impact of mutation on podocin protein involved in type 2 nephrotic syndrome: Insights into docking and molecular dynamics simulation study

(2019) Satya Narayan Sahu et al.   JOURNAL OF MOLECULAR LIQUIDS

Enveloped viruses distinct from HBV induce dissemination of hepatitis D virus in vivo

(2019) Jimena Perez-Vargas et al.   Nature Communications

CB-Dock: a web server for cavity detection-guided protein–ligand blind docking

(2019) Yang Liu et al.   ACTA PHARMACOLOGICA SINICA

Antiviral effect of phytochemicals from medicinal plants: Applications and drug delivery strategies

(2019) Shimon Ben-Shabat et al.   Drug Delivery and Translational Research

Multiepitope Subunit Vaccine to Evoke Immune Response against Acute Encephalitis

(2019) Neeraj Kumar et al.   Journal of Chemical Information and Modeling

Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding Affinity

(2019) Nguyen Thanh Nguyen et al.   Journal of Chemical Information and Modeling

Molecular docking and molecular dynamics simulation studies on PLCE1 encoded protein

(2019) Satya Narayan Sahu et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular structure, vibrational spectra, NMR, UV, NBO, NLO, HOMO-LUMO and molecular docking of 2-(4, 6-dimethyl-1-benzofuran-3-yl) acetic acid (2DBAA): Experimental and theoretical approach

(2018) Sudhir M. Hiremath et al.   JOURNAL OF MOLECULAR STRUCTURE

Natural Medicines Used in the Traditional Tibetan Medical System for the Treatment of Liver Diseases

(2018) Qi Li et al.   Frontiers in Pharmacology

Molecular dynamics simulation studies of novel β-lactamase inhibitor

(2017) Farhan Ul Haq et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

Entry of hepatitis B and hepatitis D virus into hepatocytes: Basic insights and clinical implications

(2016) Wenhui Li et al.   JOURNAL OF HEPATOLOGY

The hepatitis delta virus: Replication and pathogenesis

(2016) Camille Sureau et al.   JOURNAL OF HEPATOLOGY

Hepatitis delta virus: insights into a peculiar pathogen and novel treatment options

(2016) Florian A. Lempp et al.   Nature Reviews Gastroenterology & Hepatology

A Review of Swertia chirayita (Gentianaceae) as a Traditional Medicinal Plant

(2016) Vijay Kumar et al.   Frontiers in Pharmacology

Multiscale Approach to Investigate Self-Assembly of Telodendrimer Based Nanocarriers for Anticancer Drug Delivery

(2015) Wenjuan Jiang et al.   LANGMUIR

Molecular Dynamics Simulations and Principal Component Analysis on Human Laforin Mutation W32G and W32G/K87A

(2014) P. S. Srikumar et al.   PROTEIN JOURNAL

Green Tea Phenolic Epicatechins Inhibit Hepatitis C Virus Replication via Cycloxygenase-2 and Attenuate Virus-Induced Inflammation

(2013) Ying-Ting Lin et al.   PLoS One

Synthetic chemistry and biological activity of pentafluorosulphanyl (SF5) organic molecules

(2012) Stefano Altomonte et al.   JOURNAL OF FLUORINE CHEMISTRY

Characterization of PDZ domain–peptide interactions using an integrated protocol of QM/MM, PB/SA, and CFEA analyses

(2011) Feifei Tian et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Computer-aided drug design platform using PyMOL

(2010) Markus A. Lill et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Epidemiology, pathogenesis and management of hepatitis D: update and challenges ahead

(2010) Heiner Wedemeyer et al.   Nature Reviews Gastroenterology & Hepatology

Screening for low aquatic bioaccumulation (1): Lipinski's ‘Rule of 5’ and molecular size

(2010) M. Nendza et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Green tea extract and its major component epigallocatechin gallate inhibits hepatitis B virus in vitro

(2008) Jun Xu et al.   ANTIVIRAL RESEARCH

What is principal component analysis?

(2008) Markus Ringnér   NATURE BIOTECHNOLOGY