Structure Based Pharmacophore | List of Frontiers open access articles

Original Research

Published on 26 Sep 2022

In silico characterization of aryl benzoyl hydrazide derivatives as potential inhibitors of RdRp enzyme of H5N1 influenza virus

in Experimental Pharmacology and Drug Discovery

Abhishek Ghosh
Parthasarathi Panda
Amit Kumar Halder
Maria Natalia D. S. Cordeiro

Frontiers in Pharmacology

doi 10.3389/fphar.2022.1004255

4,275 views
10 citations

Original Research

Published on 12 Jan 2023

Structure-based pharmacophore modeling, virtual screening, and molecular dynamics simulation studies for identification of Plasmodium falciparum 5-aminolevulinate synthase inhibitors

in Infectious Diseases: Pathogenesis and Therapy

Gbolahan O. Oduselu
Rufus Afolabi
Ibitayo Ademuwagun
Ashley Vaughan
Ezekiel Adebiyi

Frontiers in Medicine

doi 10.3389/fmed.2022.1022429

10,289 views
25 citations

Original Research

Published on 04 Oct 2022

Identification of novel natural drug candidates against BRAF mutated carcinoma; An integrative in-silico structure-based pharmacophore modeling and virtual screening process

in Medicinal and Pharmaceutical Chemistry

F. A. Dain Md Opo
Ahad Amer Alsaiari
Mohammad Habibur Rahman Molla
Md Afsar Ahmed Sumon
Khaled A. Yaghmour
Foysal Ahammad
Farhan Mohammad
Jesus Simal-Gandara

Frontiers in Chemistry

doi 10.3389/fchem.2022.986376

9,394 views
13 citations

Original Research

Published on 21 Feb 2022

Discovery of Novel and Highly Potent Inhibitors of SARS CoV-2 Papain-Like Protease Through Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, Molecular Dynamics Simulations, and Biological Evaluation

in Translational Pharmacology

Xiaoyan Tian
Quanfeng Zhao
Xiaohong Chen
Zhe Peng
Xiaodan Tan
Qin Wang
Lin Chen
Yang Yang

Frontiers in Pharmacology

doi 10.3389/fphar.2022.817715

5,088 views
10 citations

Original Research

Published on 10 May 2021

Pharmacophore Modelling-Based Drug Repurposing Approaches for SARS-CoV-2 Therapeutics

in Theoretical and Computational Chemistry

Shailima Rampogu
Keun Woo Lee

Frontiers in Chemistry

doi 10.3389/fchem.2021.636362

7,055 views
31 citations

Original Research

Published on 22 Jan 2024

Integrating computational methods guided the discovery of phytochemicals as potential Pin1 inhibitors for cancer: pharmacophore modeling, molecular docking, MM-GBSA calculations and molecular dynamics studies

in Medicinal and Pharmaceutical Chemistry

Abdulrahim A. Alzain
Fatima A. Elbadwi
Tagyedeen H. Shoaib
Asmaa E. Sherif
Wadah Osman
Ahmed Ashour
Gamal A. Mohamed
Sabrin R. M. Ibrahim
Eun Joo Roh
Ahmed H. E. Hassan

Frontiers in Chemistry

doi 10.3389/fchem.2024.1339891

8,355 views
16 citations

Articles

In silico characterization of aryl benzoyl hydrazide derivatives as potential inhibitors of RdRp enzyme of H5N1 influenza virus

Structure-based pharmacophore modeling, virtual screening, and molecular dynamics simulation studies for identification of Plasmodium falciparum 5-aminolevulinate synthase inhibitors

Identification of novel natural drug candidates against BRAF mutated carcinoma; An integrative in-silico structure-based pharmacophore modeling and virtual screening process

Discovery of Novel and Highly Potent Inhibitors of SARS CoV-2 Papain-Like Protease Through Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, Molecular Dynamics Simulations, and Biological Evaluation

Pharmacophore Modelling-Based Drug Repurposing Approaches for SARS-CoV-2 Therapeutics

Integrating computational methods guided the discovery of phytochemicals as potential Pin1 inhibitors for cancer: pharmacophore modeling, molecular docking, MM-GBSA calculations and molecular dynamics studies