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Density functional theory

Potential Azo-8-hydroxyquinoline derivatives as multi-target lead candidates for Alzheimer’s disease: An in-depth in silico study of monoamine oxidase and cholinesterase inhibitors

Fatima Zahra Guerguer, Bouchra Rossafi, Oussama Abchir, Yasir S. Raouf, Dhabya Bakhit Albalushi, Abdelouahid Samadi, Samir Chtita

published 30 Jan 2025

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Moroccan natural products for multitarget-based treatment of Alzheimer’s disease: A computational study

Fatima Zahra Guerguer, Amal Bouribab, El Mehdi Karim, Meriem Khedraoui, Fatiha Amegrissi, Yasir S. Raouf, Abdelouahid Samadi, Samir Chtita

published 16 Jan 2025

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Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies

Maram B. Alhawarri, Mohammad G. Al-Thiabat, Amit Dubey, Aisha Tufail, Katreen Banisalman, Ghazi A. Al Jabal, Eman Alkasasbeh, Esra’a Ibrahim Al-Trad, Bilal Harieth Alrimawi

published 07 Jan 2025

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A DFT investigation on the potential of beryllium oxide (Be₁₂O₁₂) as a nanocarrier for nucleobases

Mahmoud A. A. Ibrahim, Maggie N. S. Hanna, Al-shimaa S. M. Rady, Peter A. Sidhom, Shaban R. M. Sayed, Mohamed A. El-Tayeb, Ahmed M. Awad, Hatem Tallima, Tamer Shoeib

published 22 Nov 2024

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Screening the organic materials database for superconducting metal-organic frameworks

Alexander Tyner, Alexander V. Balatsky

published 08 Nov 2024

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Impact of samarium on magnetic and optoelectronic properties of magnesium-based MgSm₂X₄ (X = S and Se) spinels for spintronics

Nasir Rahman, Ahmed Azzouz-Rached, Mudasser Husain, Bashar M. Al-Khamiseh, Khmael M. Abualnaja, Ghaida Alosaimi, Vineet Tirth, Hassan Alqahtani, Ali Algahtani, Tawfiq Al-Mughanam, Soufyane Belhachi

published 30 Aug 2024

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Structure and fragmentation chemistry of the peptide radical cations of glycylphenylalanylglycine (GFG)

Yinan Li, Justin Kai-Chi Lau, Teun van Wieringen, Jonathan Martens, Giel Berden, Jos Oomens, Alan C. Hopkinson, K. W. Michael Siu, Ivan K. Chu

published 13 Aug 2024

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Electronic properties of single vacancy defect in boron nitride nanoribbons with edge perturbation

Munawar Agus Riyadi, Yuki Wong, Sheng Xuan Khoo, Afiq Hamzah, Nurul Ezaila Alias, Cheng Siong Lim, Choon Min Cheong, Michael Loong Peng Tan

published 09 Aug 2024

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Efficient removal of toxic azo dyes from contaminated water by adsorption on the GO surface

Haris bin Tanveer, Fouzia Perveen, Sumaiya Azam, Nasima Arshad, Hummera Rafique, Ahmad Irfan, Zoniya Arshad, Salman u Zaman, Sher Qadar

published 29 Mar 2024

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Phenolic compounds of Theobroma cacao L. show potential against dengue RdRp protease enzyme inhibition by In-silico docking, DFT study, MD simulation and MMGBSA calculation

A. K. M. Moyeenul Huq, Miah Roney, Amit Dubey, Muhammad Hassan Nasir, Aisha Tufail, Mohd Fadhlizil Fasihi Mohd Aluwi, Wan Maznah Wan Ishak, Md. Rabiul Islam, Saiful Nizam Tajuddin

published 14 Mar 2024

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DFT and molecular simulation validation of the binding activity of PDEδ inhibitors for repression of oncogenic k-Ras

Taghreed A. Majrashi, Ahmed Sabt, Hadia Almahli, Mahmoud A. El Hassab, Mahmoud A. Noamaan, Eslam B. Elkaeed, Mohamed Farouk Hamissa, Abdalkareem Nael Maslamani, Moataz A. Shaldam, Wagdy M. Eldehna

published 08 Mar 2024

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Impact of Sn-doping on the optoelectronic properties of zinc oxide crystal: DFT approach

Manoj Kumar, Purnendu Shekhar Pandey, Banoth Ravi, Bittu Kumar, S. V. S. Prasad, Rajesh Singh, Santosh Kumar Choudhary, Gyanendra Kumar Singh

published 02 Jan 2024

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The electronic and optical properties of Cs₂BX₆ (B = Zr, Hf) perovskites with first-principle method

Yang-Yang Zhao, Si-Yuan Sheng

published 22 Dec 2023

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