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

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

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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
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Yan Zhao

doi 10.3389/fphar.2024.1518810

450 views

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

637 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

632 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

967 views
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Frontiers in Pharmacology

Experimental Pharmacology and Drug Discovery

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