4.4 Article

Structure-Based Drug Design: Identification of Glucokinase Activators from Natural Compounds for the Treatment of Type 2 Diabetes

Related references

Note: Only part of the references are listed.
Review Biochemistry & Molecular Biology

A comprehensive review on glucokinase activators: Promising agents for the treatment of Type 2 diabetes

Ramasamy Thilagavathi et al.

Summary: Glucokinase is an important enzyme in the liver and pancreatic cells of humans, promoting glycogen synthesis and insulin release. Research on glucokinase as a drug target for type 2 diabetes has generated interest, but clinical development has faced challenges.

CHEMICAL BIOLOGY & DRUG DESIGN (2022)

Article Biochemistry & Molecular Biology

Dorzagliatin in drug-naive patients with type 2 diabetes: a randomized, double-blind, placebo-controlled phase 3 trial

Dalong Zhu et al.

Summary: Dorzagliatin is a drug that improves insulin secretion and glycemic control in drug-naive patients with type 2 diabetes, showing good efficacy and safety.

NATURE MEDICINE (2022)

Article Biochemistry & Molecular Biology

Dorzagliatin add-on therapy to metformin in patients with type 2 diabetes: a randomized, double-blind, placebo-controlled phase 3 trial

Wenying Yang et al.

Summary: In patients with inadequate glycemic control using metformin alone, dorzagliatin as an add-on therapy resulted in effective glycemic control with good tolerability and safety.

NATURE MEDICINE (2022)

Review Biochemical Research Methods

Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace

Natesh Singh et al.

Summary: The interaction between life sciences and advancing technology leads to continuous growth of chemical data, with virtual screening methods being popular in pharmaceutical research. Web-based tools assist scientists in conducting virtual screening experiments, contributing to the design of bioactive molecules and drug development teaching.

BRIEFINGS IN BIOINFORMATICS (2021)

Article Chemistry, Medicinal

Interplay among Structural Stability, Plasticity, and Energetics Determined by Conformational Attuning of Flexible Loops in PD-1

Lovika Mittal et al.

Summary: The study focuses on the dynamics and plasticity of the PD-1/PD-L1 axis, revealing increased structural stability and coordinated movements in the presence of binding partners. Through computational biophysical approaches, hot-spots essential for arresting the dynamic motions of PD-1 significantly are identified, providing insights for the rational design of therapeutic agents mimicking the mechanism of monoclonal antibodies.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)

Article Chemistry, Multidisciplinary

Microsecond MD Simulation and Multiple-Conformation Virtual Screening to Identify Potential Anti-COVID-19 Inhibitors Against SARS-CoV-2 Main Protease

Chandrabose Selvaraj et al.

Summary: The study analyzed the structural aspects of SARS-CoV-2 M-pro conformational changes through molecular modeling and 1-microsecond MD simulations, and screened potential compounds from Traditional Chinese Medicine database that could interact with the active site of M-pro, potentially inhibiting viral replication.

FRONTIERS IN CHEMISTRY (2021)

Article Biochemistry & Molecular Biology

Elucidating the Glucokinase Activating Potentials of Naturally Occurring Prenylated Flavonoids: An Explicit Computational Approach

Kolade Olatubosun Faloye et al.

Summary: The study identified potential glucokinase activators from prenylated flavonoids using molecular docking, molecular dynamics simulation, density functional theory, and ADMET analysis. The top-ranked molecules, including arcommunol B, kuwanon S, manuifolin H, and kuwanon F, showed stability at the active site of glucokinase enzyme and were suggested as potential drug-like candidates with glucokinase activating potentials. Further evaluation of these compounds for their in vitro and in vivo effects is recommended.

MOLECULES (2021)

Review Biotechnology & Applied Microbiology

Natural products in drug discovery: advances and opportunities

Atanas G. Atanasov et al.

Summary: Natural products and their analogues have historically played a significant role in pharmacotherapy, however, they also present challenges. Recent technological and scientific developments are addressing these challenges and revitalizing interest in natural products as drug leads, particularly for combating antimicrobial resistance.

NATURE REVIEWS DRUG DISCOVERY (2021)

Article Chemistry, Multidisciplinary

Molecular Docking and Dynamics Simulation Revealed the Potential Inhibitory Activity of ACEIs Against SARS-CoV-2 Targeting the hACE2 Receptor

Ahmed A. Al-Karmalawy et al.

Summary: Drug repurposing shows promise in treating COVID-19 by utilizing existing medications, such as hACEIs. Research on potential therapeutic targets and computational methods provide crucial insights for drug development efforts. Experimental findings suggest that Alacepril and lisinopril could be promising candidates for treating COVID-19.

FRONTIERS IN CHEMISTRY (2021)

Article Chemistry, Medicinal

Rational Design of Novel Inhibitors of α-Glucosidase: An Application of Quantitative Structure Activity Relationship and Structure-Based Virtual Screening

Sobia Ahsan Halim et al.

Summary: The study aimed to design novel alpha-glucosidase inhibitors using multiple methods including QSAR modeling, virtual screening, and molecular docking. Results demonstrated that certain compounds exhibit potential inhibition of alpha-glucosidase, guiding the rational design and development of new anti-diabetic agents.

PHARMACEUTICALS (2021)

Review Plant Sciences

Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019

David J. Newman et al.

JOURNAL OF NATURAL PRODUCTS (2020)

Review Chemistry, Multidisciplinary

Structure-Based Virtual Screening: From Classical to Artificial Intelligence

Eduardo Habib Bechelane Maia et al.

FRONTIERS IN CHEMISTRY (2020)

Article Chemistry, Medicinal

Decisions with Confidence: Application to the Conformation Sampling of Molecules in the Solid State

Paul C. D. Hawkins et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)

Review Biochemistry & Molecular Biology

The Role of Natural Products in Drug Discovery and Development against Neglected Tropical Diseases

Peter Mubanga Cheuka et al.

MOLECULES (2017)

Article Chemistry, Multidisciplinary

Using PyMOL as a platform for computational drug design

Shuguang Yuan et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2017)

Article Multidisciplinary Sciences

Pyridoxine dipharmacophore derivatives as potent glucokinase activators for the treatment of type 2 diabetes mellitus

Mikhail S. Dzyurkevich et al.

SCIENTIFIC REPORTS (2017)

Article Chemistry, Medicinal

Novel, highly potent systemic glucokinase activators for the treatment of Type 2 Diabetes Mellitus

Jiayi Xu et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2017)

Article Agriculture, Multidisciplinary

Multiple Comparisons of Glucokinase Activation Mechanisms of Five Mulberry Bioactive Ingredients in Hepatocyte

Hao He et al.

JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY (2016)

Article Biochemistry & Molecular Biology

Structural analysis of protein-ligand interactions: the binding of endogenous compounds and of synthetic drugs

Anna M. Gallina et al.

JOURNAL OF MOLECULAR RECOGNITION (2014)

Article Chemistry, Medicinal

Molecular Dynamics Simulation by GROMACS Using GUI Plugin for PyMOL

Tomasz Makarewicz et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)

Article Mathematical & Computational Biology

Molecular docking studies for the identification of novel melatoninergic inhibitors for acetylserotonin-O-methyltransferase using different docking routines

Syed Sikander Azam et al.

THEORETICAL BIOLOGY AND MEDICAL MODELLING (2013)

Article Biochemistry & Molecular Biology

FRED and HYBRID docking performance on standardized datasets

Mark McGann

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)

Article Biophysics

Definition and testing of the GROMOS force-field versions 54A7 and 54B7

Nathan Schmid et al.

EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS (2011)

Article Chemistry, Medicinal

FRED Pose Prediction and Virtual Screening Accuracy

Mark McGann

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)

Review Pharmacology & Pharmacy

Lipophilicity in drug discovery

Michael J. Waring

EXPERT OPINION ON DRUG DISCOVERY (2010)

Article Medicine, General & Internal

Crizotinib in ALK-Rearranged Inflammatory Myofibroblastic Tumor

James E. Butrynski et al.

NEW ENGLAND JOURNAL OF MEDICINE (2010)

Review Biochemistry & Molecular Biology

Molecular Physiology of Mammalian Glucokinase

P. B. Iynedjian

CELLULAR AND MOLECULAR LIFE SCIENCES (2009)

Review Chemistry, Medicinal

Generation of a set of simple, interpretable ADMET rules of thumb

M. Paul Gleeson

JOURNAL OF MEDICINAL CHEMISTRY (2008)

Review Pharmacology & Pharmacy

Classification analysis of P-glycoprotein substrate specificity

R Didziapetris et al.

JOURNAL OF DRUG TARGETING (2003)

Article Biology

Zanamivir: from drug design to the clinic

M Elliott

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES (2001)