Herbal combinations against COVID-19: A network pharmacology, molecular docking and dynamics study

The Extracts of Polygonum cuspidatum Root and Rhizome Block the Entry of SARS-CoV-2 Wild-Type and Omicron Pseudotyped Viruses via Inhibition of the S-Protein and 3CL Protease

(2022) Shengying Lin et al.   MOLECULES

Virofree, an Herbal Medicine-Based Formula, Interrupts the Viral Infection of Delta and Omicron Variants of SARS-CoV-2

(2022) Ly Hien Doan et al.   Frontiers in Pharmacology

Scutellaria baicalensis extract and baicalein inhibit replication of SARS-CoV-2 and its 3C-like protease in vitro

(2021) Hongbo Liu et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Exploring the treatment of COVID ‐19 with Yinqiao powder based on network pharmacology

(2021) Haixiong Lin et al.   PHYTOTHERAPY RESEARCH

Structure-Function Analyses of New SARS-CoV-2 Variants B.1.1.7, B.1.351 and B.1.1.28.1: Clinical, Diagnostic, Therapeutic and Public Health Implications

(2021) Jasdeep Singh et al.   Viruses-Basel

Danggui Buxue Decoction in the Treatment of Metastatic Colon Cancer: Network Pharmacology Analysis and Experimental Validation

(2021) Shi-Han Feng et al.   Drug Design Development and Therapy

The important herbal pair for the treatment of COVID-19 and its possible mechanisms

(2021) Shujie Xia et al.   Chinese Medicine

Identification of a novel inhibitor of SARS-CoV-2 3CL-PRO through virtual screening and molecular dynamics simulation

(2021) Asim Kumar Bepari et al.   PeerJ

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

Structural Evaluation of the Spike Glycoprotein Variants on SARS-CoV-2 Transmission and Immune Evasion

(2021) Mohd Zulkifli Salleh et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Possible Link between Higher Transmissibility of Alpha, Kappa and Delta Variants of SARS-CoV-2 and Increased Structural Stability of Its Spike Protein and hACE2 Affinity

(2021) Vipul Kumar et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Remdesivir Strongly Binds to RNA-Dependent RNA Polymerase, Membrane Protein, and Main Protease of SARS-CoV-2: Indication From Molecular Modeling and Simulations

(2021) Faez Iqbal Khan et al.   Frontiers in Pharmacology

TMPRSS2 and RNA-Dependent RNA Polymerase Are Effective Targets of Therapeutic Intervention for Treatment of COVID-19 Caused by SARS-CoV-2 Variants (B.1.1.7 and B.1.351)

(2021) Jihye Lee et al.   Microbiology Spectrum

Exploration of the anti-insomnia mechanism of Ganoderma by central-peripheral multi-level interaction network analysis

(2021) Yu Qiu et al.   BMC MICROBIOLOGY

In silico identification of SARS-CoV-2 cell entry inhibitors from selected natural antivirals

(2021) Yusuf Şimşek et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Application of Apriori Improvement Algorithm in Asthma Case Data Mining

(2021) Yi Zheng et al.   Journal of Healthcare Engineering

Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro

(2020) Manli Wang et al.   CELL RESEARCH

Comprehensive bioinformatics analysis of mRNA expression profiles and identification of a miRNA–mRNA network associated with lupus nephritis

(2020) Jianbo Song et al.   LUPUS

Structure of the SARS-CoV-2 spike receptor-binding domain bound to the ACE2 receptor

(2020) Jun Lan et al.   NATURE

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

(2020) Zhenming Jin et al.   NATURE

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

Targeting pivotal inflammatory pathways in COVID-19: A mechanistic review

(2020) Akram Yarmohammadi et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

Targeting the 3CLpro and RdRp of SARS-CoV-2 with phytochemicals from medicinal plants of the Andean Region: molecular docking and molecular dynamics simulations

(2020) Francisco Mosquera-Yuqui et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Identification of phytochemicals as potential therapeutic agents that binds to Nsp15 protein target of coronavirus (SARS-CoV-2) that are capable of inhibiting virus replication

(2020) Suresh Kumar et al.   PHYTOMEDICINE

The comprehensive study on the therapeutic effects of baicalein for the treatment of COVID-19 in vivo and in vitro

(2020) Junke Song et al.   BIOCHEMICAL PHARMACOLOGY

An Apriori Algorithm-Based Association Rule Analysis to Identify Herb Combinations for Treating Uremic Pruritus Using Chinese Herbal Bath Therapy

(2020) Ping-Hsun Lu et al.   Evidence-based Complementary and Alternative Medicine

RCSB Protein Data Bank: powerful new tools for exploring 3D structures of biological macromolecules for basic and applied research and education in fundamental biology, biomedicine, biotechnology, bioengineering and energy sciences

(2020) Stephen K Burley et al.   NUCLEIC ACIDS RESEARCH

The STRING database in 2021: customizable protein–protein networks, and functional characterization of user-uploaded gene/measurement sets

(2020) Damian Szklarczyk et al.   NUCLEIC ACIDS RESEARCH

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

(2016) Jing Huang et al.   NATURE METHODS

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

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

TCMSP: a database of systems pharmacology for drug discovery from herbal medicines

(2014) Jinlong Ru et al.   Journal of Cheminformatics

Herb-Herb Combination for Therapeutic Enhancement and Advancement: Theory, Practice and Future Perspectives

(2013) Chun-Tao Che et al.   MOLECULES

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Systematic and integrative analysis of large gene lists using DAVID bioinformatics resources

(2009) Da Wei Huang et al.   Nature Protocols