Computational Drug Discovery of Medicinal Compounds for Cancer Management - Volume II

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EDITORIAL

Published on 24 Jun 2024

Editorial: Computational drug discovery of medicinal compounds for cancer management, volume II

Khurshid Ahmad
Sibhghatulla Shaikh
Faez Iqbal Khan
Mohammad Ehtisham Khan

doi 10.3389/fchem.2024.1446510

590 views

ORIGINAL RESEARCH

Published on 23 May 2024

3D computer modeling of inhibitors targeting the MCF-7 breast cancer cell line

Sara Zarougui
Mohammed Er-Rajy
Abdelmoujoud Faris
Hamada Imtara
Mohamed El fadili
Ashraf Ahmed Qurtam
Fahd A. Nasr
Mohammed Al-Zharani
Menana Elhallaoui

doi 10.3389/fchem.2024.1384832

1,086 views

ORIGINAL RESEARCH

Published on 16 Feb 2024

Targeting NF-κB signaling cascades of glioblastoma by a natural benzophenone, garcinol, via in vitro and molecular docking approaches

Syed Mohd Danish Rizvi
Ibrahim A. Almazni
Mamdoh S. Moawadh
Zeyad M. Alharbi
Nawal Helmi
Leena S. Alqahtani
Talib Hussain
Ahmed Alafnan
Afrasim Moin
3 more
Rohit Kumar Tiwari

doi 10.3389/fchem.2024.1352009

3,140 views
2 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

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

doi 10.3389/fchem.2024.1339891

3,439 views
2 citations

ORIGINAL RESEARCH

Published on 21 Nov 2023

Mechanistic insight of Staphylococcus aureus associated skin cancer in humans by Santalum album derived phytochemicals: an extensive computational and experimental approaches

Md. Eram Hosen
Sumaiya Jahan Supti
Shopnil Akash
Md. Ekhtiar Rahman
Md Omar Faruqe
M. Manirujjaman
Uzzal Kumar Acharjee
Abdel-Rhman Z. Gaafar
Lahcen Ouahmane
2 more
Rashed Zaman

doi 10.3389/fchem.2023.1273408

2,500 views
2 citations

ORIGINAL RESEARCH

Published on 11 Oct 2023

In silico and in vitro study of bioactive compounds of Nigella sativa for targeting neuropilins in breast cancer

Imran Zafar
Arfa Safder
Hassan Imran Afridi
Sania Riaz
Rizwan -ur-Rehman
Ahsanullah Unar
Fakhar Un Nisa
Abdel-Rhman Z. Gaafar
Mohammed Bourhia
2 more
Dileep Kumar

doi 10.3389/fchem.2023.1273149

4,368 views
1 citation

ORIGINAL RESEARCH

Published on 29 Aug 2023

Deciphering the binding mechanism of an anti-cancer phytochemical plumbagin with calf thymus DNA using biophysical and in silico techniques

Abdul Rahaman
Farah Anjum
Aknita Kumari
Alaa Shafie
Mahafooj Alee
Omnia Badr
Shaheer Hasan Khan
Amal Adnan Ashour
Ali Hazazi
1 more
Xin-An Zeng

doi 10.3389/fchem.2023.1248458

1,843 views
1 citation

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Medicinal and Pharmaceutical Chemistry

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Articles

Editorial: Computational drug discovery of medicinal compounds for cancer management, volume II

3D computer modeling of inhibitors targeting the MCF-7 breast cancer cell line

Targeting NF-κB signaling cascades of glioblastoma by a natural benzophenone, garcinol, via in vitro and molecular docking approaches

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

Mechanistic insight of Staphylococcus aureus associated skin cancer in humans by Santalum album derived phytochemicals: an extensive computational and experimental approaches

In silico and in vitro study of bioactive compounds of Nigella sativa for targeting neuropilins in breast cancer

Deciphering the binding mechanism of an anti-cancer phytochemical plumbagin with calf thymus DNA using biophysical and in silico techniques

Frontiers in Chemistry

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