Approaches to improve the performance of virtual screening: scoring functions, structural filtration, prediction of physicochemical properties/pharmacological activity

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ORIGINAL RESEARCH

Accepted on 14 Mar 2025

Pharmacophore-Based Virtual Screening and In Silico Investigations of Small Molecule Library for Discovery of Human Hepatic Ketohexokinase Inhibitors for the Treatment of Fructose Metabolic Disorders

Tilal Elsaman
Magdi Awadalla Mohamed
Abozer Y. Elderdery
Abdullah Alsrhani
Badr Alzahrani
Heba Bassiony Ghanem
Jeremy Mills
Musaed Rayzah
Nasser A. N. Alzerwi
2 more
Fares Rayzah

doi 10.3389/fphar.2025.1531512

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ORIGINAL RESEARCH

Published on 15 Jan 2025

The chiisanoside derivatives present in the leaves of Acanthopanax sessiliflorus activate autophagy through the LRP6/GSK3β axis and thereafter inhibit oxidative stress, thereby counteracting cisplatin-induced ototoxicity

Wenxin Zhang
Hongbo Teng
Tianyi Zhao
Roberts I. Eglitis
Xv Wang
Zhengxuan Yu
Shurong Qu
Haijing Wang
Yaru Zhao
2 more
Yan Zhao

doi 10.3389/fphar.2024.1518810

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ORIGINAL RESEARCH

Published on 31 Oct 2024

A computational assay for identifying millet-derived compounds that antagonize the interaction between bisphenols and estrogen-related receptor gamma

Rajesh Kumar Pathak
Jun-Mo Kim

A computational assay for identifying millet-derived compounds that antagonize the interaction between bisphenols and estrogen-related receptor gamma

doi 10.3389/fphar.2024.1435254

847 views

ORIGINAL RESEARCH

Published on 09 Oct 2024

Identification of high-affinity Monoamine oxidase B inhibitors for depression and Parkinson’s disease treatment: bioinformatic approach of drug repurposing

Moyad Shahwan
Pratibha Prasad
Dharmendra Kumar Yadav
Nojood Altwaijry
Mohd Shahnawaz Khan
Anas Shamsi

Identification of high-affinity Monoamine oxidase B inhibitors for depression and Parkinson’s disease treatment: bioinformatic approach of drug repurposing

doi 10.3389/fphar.2024.1422080

774 views

ORIGINAL RESEARCH

Published on 23 May 2024

Fragment-based virtual screening identifies novel leads against Plasmepsin IX (PlmIX) of Plasmodium falciparum: Homology modeling, molecular docking, and simulation approaches

Haider Thaer Abdulhameed Almuqdadi
Sumaiya Kifayat
Razique Anwer
Jihad Alrehaili
Mohammad Abid

Fragment-based virtual screening identifies novel leads against Plasmepsin IX (PlmIX) of Plasmodium falciparum: Homology modeling, molecular docking, and simulation approaches

doi 10.3389/fphar.2024.1387629

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Frontiers in Pharmacology

Frontiers in Pharmacology

Experimental Pharmacology and Drug Discovery

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