{"entity": "researcher", "timestamp": "2026-09-25T23:04:11.029Z", "family": "Ibrahim", "given": "Mahmoud A A", "initials": "MAA", "orcid": "0000-0003-4819-2040", "affiliations": ["Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.", "Department of Engineering, College of Engineering and Technology, University of Technology and Applied Sciences, Nizwa 611, Sultanate of Oman.", "School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban 4000, South Africa."], "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/researcher/78228b01515440ecbeae7e71c74a5f85.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/researcher/78228b01515440ecbeae7e71c74a5f85"}}, "publications": [{"entity": "publication", "iuid": "6fcb04e12a6a48d3be10e5988af6857d", "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/publication/6fcb04e12a6a48d3be10e5988af6857d.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/publication/6fcb04e12a6a48d3be10e5988af6857d"}}, "title": "Adsorption Tendency of Boron Oxide (B24O24) Nanocarrier toward Some Nucleobases and Their Nucleoside-Based Anticancer Drugs: A Comparative Density Functional Theory Study.", "authors": [{"family": "Rady", "given": "Al-Shimaa S M", "initials": "ASM"}, {"family": "Sidhom", "given": "Peter A", "initials": "PA", "orcid": "0000-0003-2579-6351", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/eb3452ef00ea4df899c027a7bce91c8c.json"}}, {"family": "Mohamed", "given": "Lamiaa A", "initials": "LA", "orcid": "0000-0001-7142-5186", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/105d64f8598543a1b1456f8cb83fadfe.json"}}, {"family": "Ibrahim", "given": "Khalid Elfaki", "initials": "KE"}, {"family": "Khan", "given": "Shahzeb", "initials": "S", "orcid": "0000-0002-3464-5435", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/e8fcefd745744637a9ea9bc82f219eb2.json"}}, {"family": "Ibrahim", "given": "Mahmoud A A", "initials": "MAA", "orcid": "0000-0003-4819-2040", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/78228b01515440ecbeae7e71c74a5f85.json"}}], "type": "journal article", "published": "2025-10-07", "journal": {"title": "ACS Omega", "issn": "2470-1343", "volume": "10", "issue": "39", "pages": "45585-45595", "issn-l": "2470-1343"}, "abstract": "In the current study, the adsorption potential of the B24O24 nanocarrier toward some nucleobases (NBs) and their nucleoside-based anticancer drugs was investigated based on density functional theory (DFT) calculations. The tendency of B24O24 to adsorb guanine (NB-G), adenine (NB-A), and uracil (NB-U) was investigated and comparatively addressed with thioguanine (TG), mercaptopurine (MP), and fluorouracil (FU) anticancer drugs. The potent adsorption process within NB/drug\u00b7\u00b7\u00b7B24O24 complexes was verified through the negative interaction (E int) and adsorption (E ads) energy values. In particular, NB\u00b7\u00b7\u00b7B24O24 complexes exhibited more negative E int values compared to drug\u00b7\u00b7\u00b7B24O24 analogs with values up to -56.47 and -51.93 kcal/mol, respectively. The dominant role of the electrostatic forces in the total interactions within the NB/drug\u00b7\u00b7\u00b7B24O24 complexes was affirmed based on symmetry-adapted perturbation theory analysis. Noncovalent interaction analysis thoroughly characterized the intermolecular interactions within the studied NB/drug\u00b7\u00b7\u00b7B24O24 complexes. The substantial effect of water on NB/drug\u00b7\u00b7\u00b7B24O24 complexes was also noticed by means of favorable adsorption and solvation energies. In the scope of thermodynamic parameters, the spontaneous and exothermic nature of the studied NB/drug\u00b7\u00b7\u00b7B24O24 complexes was affirmed. Electronic analyses affirmed that the adsorption process of the studied NBs and drugs substantially affected the electronic nature of B24O24. Further, IR and Raman spectra verified the occurrence of the studied adsorption within NB/drug\u00b7\u00b7\u00b7B24O24 complexes. Based on the calculated recovery time values, the release of the studied NBs and drugs from the surface of B24O24 at the target site was verified. Overall, the results offered in-depth insights into the promising biomedical applications of B24O24, especially in the targeted delivery of NBs and anticancer drugs.", "doi": "10.1021/acsomega.5c05837", "pmid": "41078741", "labels": [], "xrefs": [{"db": "pmc", "key": "PMC12508944"}], "notes": [], "created": "2026-09-23T12:33:29.093Z", "modified": "2026-09-23T12:33:29.286Z"}, {"entity": "publication", "iuid": "9b40bbb91b824ab099cf0fcb33165012", "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/publication/9b40bbb91b824ab099cf0fcb33165012.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/publication/9b40bbb91b824ab099cf0fcb33165012"}}, "title": "On the Versatility of the sp-, sp 2-, and sp 3-Hybridized Chalcogen-Bearing Molecules To Engage in Type I Chalcogen\u00b7\u00b7\u00b7Chalcogen Interactions: A Quantum Mechanical Investigation of Like\u00b7\u00b7\u00b7Like and Unlike Complexes.", "authors": [{"family": "Ibrahim", "given": "Mahmoud A A", "initials": "MAA", "orcid": "0000-0003-4819-2040", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/78228b01515440ecbeae7e71c74a5f85.json"}}, {"family": "Saeed", "given": "Rehab R A", "initials": "RRA"}, {"family": "Shehata", "given": "Mohammed N I", "initials": "MNI", "orcid": "0000-0002-3334-6070", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/d9c0463bd0ca42538a6a85f50a675d24.json"}}, {"family": "Moussa", "given": "Nayra A M", "initials": "NAM", "orcid": "0000-0003-3712-7710", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/cfba2f41d557426182db9795a24c5731.json"}}, {"family": "Soliman", "given": "Mahmoud E S", "initials": "MES", "orcid": "0000-0002-8711-7783", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/df45aea008f04b1084e30e065e3721ee.json"}}, {"family": "Khan", "given": "Shahzeb", "initials": "S", "orcid": "0000-0002-3464-5435", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/e8fcefd745744637a9ea9bc82f219eb2.json"}}, {"family": "El-Tayeb", "given": "Mohamed A", "initials": "MA"}, {"family": "Shoeib", "given": "Tamer", "initials": "T", "orcid": "0000-0003-3512-1593", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/0dfccda74f154155bc8990c380352f6d.json"}}], "type": "journal article", "published": "2024-11-05", "journal": {"title": "ACS Omega", "issn": "2470-1343", "volume": "9", "issue": "44", "pages": "44448-44456", "issn-l": "2470-1343"}, "abstract": "The predilection of sp-, sp 2-, and sp 3-hybridized chalcogen-bearing molecules to engage in type I chalcogen\u00b7\u00b7\u00b7chalcogen interactions was comparatively unveiled in like\u00b7\u00b7\u00b7like/unlike CY\u00b7\u00b7\u00b7YC, YCY\u00b7\u00b7\u00b7YCY, and F2Y\u00b7\u00b7\u00b7YF2 (where Y = O, S, and Se) complexes, respectively. Upon the optimized monomers, a potential energy surface (PES) scan was conducted to pinpoint the most favorable complexes. The energetic findings unveiled the ability of the investigated systems to engage in the interactions under study with binding energy values ranging from -0.36 to -2.33 kcal/mol. Notably, binding energies were disclosed to align in the posterior sequence; sp 2- (i.e., YCY\u00b7\u00b7\u00b7YCY) > sp- (i.e., CY\u00b7\u00b7\u00b7YC) > sp 3- (i.e., F2Y\u00b7\u00b7\u00b7YF2) hybridized complexes, except the like\u00b7\u00b7\u00b7like oxygen-bearing complexes. Instead, the highest negative binding energy values were detected for the OCO\u00b7\u00b7\u00b7OCO followed by those of the F2O\u00b7\u00b7\u00b7OF2 and CO\u00b7\u00b7\u00b7OC complexes. Furthermore, the like\u00b7\u00b7\u00b7like selenium-bearing complexes demonstrated the most considerable binding energies compared to the other investigated complexes. Remarkably, the quantum theory of atoms in molecules and noncovalent interaction index analyses revealed the highly directional and closed-shell nature of the investigated chalcogen\u00b7\u00b7\u00b7chalcogen interactions. Symmetry adapted-perturbation theory findings outlined the dispersion forces as the commanding forces for all the studied complexes. These observations will provide convincing justifications for the nature of chalcogens within type I chalcogen\u00b7\u00b7\u00b7chalcogen interactions, leading to increased progress in various domains regarding drug design and materials science.", "doi": "10.1021/acsomega.4c05963", "pmid": "39524661", "labels": [], "xrefs": [{"db": "pmc", "key": "PMC11541515"}], "notes": [], "created": "2026-09-23T13:22:13.370Z", "modified": "2026-09-23T13:22:13.545Z"}]}