Frontiers in Chemistry | Medicinal and Pharmaceutical Chemistry

Original Research

Published on 26 Feb 2025

Discovery of triazole derivatives for biofilm disruption, anti-inflammation and metal ion chelation

in Medicinal and Pharmaceutical Chemistry

Shuang Hong
Hongzhi Lu
Dawei Tian
Yue Chang
Qi Lu
Feng Gao

Frontiers in Chemistry

doi 10.3389/fchem.2025.1545259

3,856 views
4 citations

Original Research

Published on 25 Feb 2025

Molecular docking, free energy calculations, ADMETox studies, DFT analysis, and dynamic simulations highlighting a chromene glycoside as a potential inhibitor of PknG in Mycobacterium tuberculosis

in Medicinal and Pharmaceutical Chemistry

Muharib Alruwaili
Tilal Elsaman
Magdi Awadalla Mohamed
Abozer Y. Elderdery
Jeremy Mills
Yasir Alruwaili
Siddiqa M. A. Hamza
Salma Elhadi Ibrahim Mekki
Hazim Abdullah Alotaibi
Maily J. Alrowily

Frontiers in Chemistry

doi 10.3389/fchem.2025.1531152

6,291 views
3 citations

Original Research

Published on 24 Feb 2025

Novel idebenone derivatives attenuated oxidative stress injury and myocardial damage

in Medicinal and Pharmaceutical Chemistry

Yuwei Peng
Yishan Guo
Xinyi Yang
Yulan Liu
Xun Xu
Junhong Chen
Xueyi Liu
Zhenrou Xie
Zhiqiang Yu
Dudu Wu

Frontiers in Chemistry

doi 10.3389/fchem.2025.1544616

2,198 views
1 citation

Correction

Published on 21 Feb 2025

Corrigendum: Antioxidant, Anti-Alzheimer’s, anticancer, and cytotoxic properties of peanut oil: in vitro, in silico, and GC-MS analysis

in Medicinal and Pharmaceutical Chemistry

Hanène Djeghim
Djamila Benouchenne
El Hassen Mokrani
Huda Alsaeedi
David Cornu
Mikhael Bechelany
Ahmed Barhoum

Frontiers in Chemistry

doi 10.3389/fchem.2025.1563210

1,176 views

Original Research

Published on 19 Feb 2025

Therapeutic potential of Laurus nobilis extract by experimental and computational approaches: phenolic content and bioactivities for antioxidant, antidiabetic, and anticholinergic properties

in Medicinal and Pharmaceutical Chemistry

Sevgi Altın
Mesut Işık
Cemalettin Alp
Emrah Dikici
Ekrem Köksal
Kevser Kübra Kırboğa
Mithun Rudrapal
Gourav Rakshit
Şükrü Beydemir
Johra Khan

Frontiers in Chemistry

doi 10.3389/fchem.2025.1541250

7,220 views
8 citations

Original Research

Published on 13 Feb 2025

Anti-proliferative effects of a polyherbal formulation on HL-60, HCT-116, and HeLa cell lines: a docking simulation and response surface design-aided study

in Medicinal and Pharmaceutical Chemistry

Chukwuebuka Egbuna
Kingsley C. Patrick-Iwuanyanwu
Eugene N. Onyeike
Johra Khan
Sahar AlDosari
Sadaf Jahan
Kamoru A. Adedokun
Sikiru O. Imodoye
Ibrahim O. Bello
Chukwuemelie Z. Uche

Frontiers in Chemistry

doi 10.3389/fchem.2025.1487887

2,676 views

Original Research

Published on 12 Feb 2025

Design, synthesis, and in vitro, in vivo, and in silico evaluation of novel substituted 1,3,4-thiadiazole derivatives as anticonvulsant agents

in Medicinal and Pharmaceutical Chemistry

Tulika Anthwal
Swati Pant
Preeti Rana
Sumitra Nain

Frontiers in Chemistry

doi 10.3389/fchem.2024.1515866

3,073 views
4 citations

Original Research

Published on 04 Feb 2025

Molecular characterization, chemical profile and biological properties of essential oils from Chamaemelum nobile (L.) flowers of Morocco: in vitro and in silico studies

in Medicinal and Pharmaceutical Chemistry

El-Mehdi El-Assri
Youssef El-Assri
Rajae El Brahimi
Mohamed El fadili
Asmae Baghouz
Hatem A. Abuelizz
Sara Er-Rahmani
Amal Lahkimi
Abdelhak Bouia

Frontiers in Chemistry

doi 10.3389/fchem.2025.1539872

2,608 views
2 citations

Editorial

Published on 03 Feb 2025

Editorial: Exploring novel approaches to small molecule kinase inhibitors in cancer treatment

in Medicinal and Pharmaceutical Chemistry

Anna Carbone
Rafael M. Couñago
Cristian O. Salas
Alessandra Moltalbano

Frontiers in Chemistry

doi 10.3389/fchem.2025.1559849

2,188 views

Review

Published on 29 Jan 2025

4-Aminoquinoline as a privileged scaffold for the design of leishmanicidal agents: structure–property relationships and key biological targets

in Medicinal and Pharmaceutical Chemistry

Angel H. Romero
Francisco Delgado

Frontiers in Chemistry

doi 10.3389/fchem.2024.1527946

5,313 views
8 citations

Original Research

Published on 29 Jan 2025

Bis(7)-harmine derivatives as potential multi-target anti-Alzheimer agents

in Medicinal and Pharmaceutical Chemistry

Hongtao Du
Fang Ma
Yuanyuan Cao
Miaoyan Bai
Xinyi Gao
Ziyi Yang
Yang Xu
Yan Yan

Frontiers in Chemistry

doi 10.3389/fchem.2025.1545908

2,145 views
2 citations

Original Research

Published on 24 Jan 2025

Anti-cancer activity of synthetic gefitinib-1,2,3-triazole derivatives against Hela cells via induction of apoptosis

in Medicinal and Pharmaceutical Chemistry

Zhihong Hu
Xixi Hou
Yongjing Ren
Ziyuan Wu
Dong Yan
Hong Chen
Lan Wang

Frontiers in Chemistry

doi 10.3389/fchem.2025.1456743

2,492 views
1 citation

Original Research

Published on 23 Jan 2025

Microbial-based natural products as potential inhibitors targeting DNA gyrase B of Mycobacterium tuberculosis: an in silico study

in Medicinal and Pharmaceutical Chemistry

Tilal Elsaman
Magdi Awadalla Mohamed
Malik Suliman Mohamed
Eyman Mohamed Eltayib
Abualgasim Elgaili Abdalla

Frontiers in Chemistry

doi 10.3389/fchem.2025.1524607

4,646 views
7 citations

Original Research

Published on 20 Jan 2025

Discovery of novel PRMT1 inhibitors: a combined approach using AI classification model and traditional virtual screening

in Medicinal and Pharmaceutical Chemistry

Jungan Zhang
Yixin Ren
Yun Teng
Han Wu
Jingsu Xue
Lulu Chen
Xiaoyue Song
Yan Li
Ying Zhou
Zongran Pang

Frontiers in Chemistry

doi 10.3389/fchem.2025.1548812

2,710 views
3 citations

Original Research

Published on 17 Jan 2025

In silico identification of the anticataract target of βB2-crystallin from Phaseolus vulgaris: a new insight into cataract treatment

in Medicinal and Pharmaceutical Chemistry

Sunday Amos Onikanni
Adewale Oluwaseun Fadaka
Tran Nhat Phong Dao
Valens Munyembaraga
Vincent Nyau
Nicole Remaliah Samantha Sibuyi
Morenike Grace Ajayi
Nguyen Thi Ai Nhung
Emmanuel Ejiofor
Basiru Olaitan Ajiboye

Frontiers in Chemistry

doi 10.3389/fchem.2024.1421534

3,040 views

Original Research

Published on 16 Jan 2025

Exploring the potential of some natural indoles as antiviral agents: quantum chemical analysis, inverse molecular docking, and affinity calculations

in Medicinal and Pharmaceutical Chemistry

Amany Belal
Aly Abdou
Samar F. Miski
Mohamed A. M. Ali
Heba I. Ghamry
Ahmad J. Obaidullah
Mohamed Y. Zaky
Ahmed H. E. Hassan
Eun Joo Roh
Ahmed A. Al-Karmalawy

Frontiers in Chemistry

doi 10.3389/fchem.2024.1521298

4,451 views
1 citation

Original Research

Published on 15 Jan 2025

Syzygium aromaticum extract mediated, sustainable silver nanoparticle synergetic with heterocyclic antibiotic clarithromycin and their antimicrobial activities

in Medicinal and Pharmaceutical Chemistry

Zehra Edis
Samir Haj Bloukh
Akram A. Ashames
Moawia M. Al-Tabakha
Moyad J. S. A. Shahwan
Hamed Abu Sara
Sai H. S. Boddu
Sohaib N. Khan
Ibrahim Haj Bloukh
Maram Eladdasy

Frontiers in Chemistry

doi 10.3389/fchem.2024.1513150

3,051 views
5 citations

Original Research

Published on 14 Jan 2025

A computational chemistry-based approach to optimizing PD-1/PD-L1 inhibitors

in Medicinal and Pharmaceutical Chemistry

Meijuan Zhai
Shiliang Ji
Haoran Hu
Yongjie Wu
Yi Shi
Ruifang Zhu
Yiguo Jiang
Yang Yang

Frontiers in Chemistry

doi 10.3389/fchem.2024.1533541

2,217 views

Original Research

Published on 13 Jan 2025

Design, synthesis, and apoptotic antiproliferative action of new benzimidazole/1,2,3-triazole hybrids as EGFR inhibitors

in Medicinal and Pharmaceutical Chemistry

Alshimaa A. Y. Ahmed
Anber F. Mohammed
Zainab M. Almarhoon
Stefan Bräse
Bahaa G. M. Youssif

Frontiers in Chemistry

doi 10.3389/fchem.2024.1541846

7,920 views
12 citations

Original Research

Published on 09 Jan 2025

Two previously undescribed triterpenoid saponins from the roots and rhizomes of Caulophyllum robustum Maxim

in Medicinal and Pharmaceutical Chemistry

Cong-Yu Zhang
Yu-Mei Wang
Peng-Cheng Qiu
Jia-Yu Feng
Bing-Wen Wang
Yu Cao
Yi-Sha Wei
Yi-Tong Zhou
Hai-Feng Tang
Yun-Yang Lu

Frontiers in Chemistry

doi 10.3389/fchem.2024.1507891

2,036 views

Original Research

Published on 09 Jan 2025

Machine learning and molecular dynamics simulations predict potential TGR5 agonists for type 2 diabetes treatment

in Medicinal and Pharmaceutical Chemistry

Ojochenemi A. Enejoh
Chinelo H. Okonkwo
Hector Nortey
Olalekan A. Kemiki
Ainembabazi Moses
Florence N. Mbaoji
Abdulrazak S. Yusuf
Olaitan I. Awe

Frontiers in Chemistry

doi 10.3389/fchem.2024.1503593

5,759 views
7 citations

Original Research

Published on 06 Jan 2025

Exploring the antifungal potential of Cannabis sativa-derived stilbenoids and cannabinoids against novel targets through in silico protein interaction profiling

in Medicinal and Pharmaceutical Chemistry

Kevser Kübra Kırboğa
Aman Karim
Ecir Uğur Küçüksille
Mithun Rudrapal
Johra Khan
Raghu Ram Achar
Ekaterina Silina
Natalia Manturova
Victor Stupin

Frontiers in Chemistry

doi 10.3389/fchem.2024.1515424

2,454 views
4 citations

Original Research

Published on 03 Jan 2025

Establishment of fingerprint of phenolic compounds in Semen Ziziphi Spinosae and study on the spectrum-effect relationship based on different preceding cropping areas

in Medicinal and Pharmaceutical Chemistry

Junfeng Jiang
Jun Luo
Wenyu Zheng
Jiayi Liu
Hui Jiang
Cuiyun Wu
Hongjin Bai

Frontiers in Chemistry

doi 10.3389/fchem.2024.1520586

1,910 views

Original Research

Published on 24 Dec 2024

Machine learning and molecular docking prediction of potential inhibitors against dengue virus

in Medicinal and Pharmaceutical Chemistry

George Hanson
Joseph Adams
Daveson I. B. Kepgang
Luke S. Zondagh
Lewis Tem Bueh
Andy Asante
Soham A. Shirolkar
Maureen Kisaakye
Hem Bondarwad
Olaitan I. Awe

Frontiers in Chemistry

doi 10.3389/fchem.2024.1510029

7,467 views
13 citations

931 articles

articles

Discovery of triazole derivatives for biofilm disruption, anti-inflammation and metal ion chelation

Molecular docking, free energy calculations, ADMETox studies, DFT analysis, and dynamic simulations highlighting a chromene glycoside as a potential inhibitor of PknG in Mycobacterium tuberculosis

Novel idebenone derivatives attenuated oxidative stress injury and myocardial damage

Corrigendum: Antioxidant, Anti-Alzheimer’s, anticancer, and cytotoxic properties of peanut oil: in vitro, in silico, and GC-MS analysis

Therapeutic potential of Laurus nobilis extract by experimental and computational approaches: phenolic content and bioactivities for antioxidant, antidiabetic, and anticholinergic properties

Anti-proliferative effects of a polyherbal formulation on HL-60, HCT-116, and HeLa cell lines: a docking simulation and response surface design-aided study

Design, synthesis, and in vitro, in vivo, and in silico evaluation of novel substituted 1,3,4-thiadiazole derivatives as anticonvulsant agents

Molecular characterization, chemical profile and biological properties of essential oils from Chamaemelum nobile (L.) flowers of Morocco: in vitro and in silico studies

Editorial: Exploring novel approaches to small molecule kinase inhibitors in cancer treatment

4-Aminoquinoline as a privileged scaffold for the design of leishmanicidal agents: structure–property relationships and key biological targets

Bis(7)-harmine derivatives as potential multi-target anti-Alzheimer agents

Anti-cancer activity of synthetic gefitinib-1,2,3-triazole derivatives against Hela cells via induction of apoptosis

Microbial-based natural products as potential inhibitors targeting DNA gyrase B of Mycobacterium tuberculosis: an in silico study

Discovery of novel PRMT1 inhibitors: a combined approach using AI classification model and traditional virtual screening

In silico identification of the anticataract target of βB2-crystallin from Phaseolus vulgaris: a new insight into cataract treatment

Exploring the potential of some natural indoles as antiviral agents: quantum chemical analysis, inverse molecular docking, and affinity calculations

Syzygium aromaticum extract mediated, sustainable silver nanoparticle synergetic with heterocyclic antibiotic clarithromycin and their antimicrobial activities

A computational chemistry-based approach to optimizing PD-1/PD-L1 inhibitors

Design, synthesis, and apoptotic antiproliferative action of new benzimidazole/1,2,3-triazole hybrids as EGFR inhibitors

Two previously undescribed triterpenoid saponins from the roots and rhizomes of Caulophyllum robustum Maxim

Machine learning and molecular dynamics simulations predict potential TGR5 agonists for type 2 diabetes treatment

Exploring the antifungal potential of Cannabis sativa-derived stilbenoids and cannabinoids against novel targets through in silico protein interaction profiling

Establishment of fingerprint of phenolic compounds in Semen Ziziphi Spinosae and study on the spectrum-effect relationship based on different preceding cropping areas

Machine learning and molecular docking prediction of potential inhibitors against dengue virus