A new 1D Mn(II) coordination polymer: Synthesis, crystal structure, hirshfeld surface analysis and molecular docking studies

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dc.contributor.authorGurbanov, A.V.
dc.contributor.authorFiroozbakht, F.
dc.contributor.authorPourshirband, N.
dc.contributor.authorSharafi-Badr, P.
dc.contributor.authorHayati, P.
dc.contributor.authorSouri, B.
dc.contributor.authorEshghi F.
dc.date.accessioned2024-05-19T14:34:13Z
dc.date.available2024-05-19T14:34:13Z
dc.date.issued2024
dc.departmentİstinye Üniversitesien_US
dc.description.abstractThe synthesis of novel metal-organic coordination polymers (MOCP) with the chemical formula [Mn2L (SCN)2(OH)2]3·CH3OH [L = 1,5-bis(pyridine-4-ylmethylene) carbonohydrazide] {1} was accomplished using two different techniques: solvothermal and sonochemical ultrasonic-assisted. An investigation was carried out to examine the impact of various factors such as reaction time, sonication power, temperature, and reactant concentration on the morphology and size of the crystals. Interestingly, it was found that sonication power and temperature did not affect the crystals’ morphology and size. To further analyze the prepared microcrystals of MOCPs, SEM was utilized to examine their surface morphology, and XRD, elemental evaluation composition. The identification of the functional groups present in the prepared Mn-MOCPs was accomplished through the utilization of FT-IR spectroscopy. Subsequently, the calcination of 1 in an air atmosphere at 650 °C led to the formation of Mn3O4 nanoparticles. The geometric and electronic structure of the MOCPs was evaluated using density functional theory (DFT). The utilization of molecular docking methodologies demonstrated that the best cavity of the human androgen receptor possessed an interaction energy of ?116.3 kJ mol?1. This energy encompassed a combination of both bonding and non-bonding interactions. The Results showed that steric interaction and electrostatic potential are the main interactions in AR polymer and Mn(II). These interactions in the defined cavity indicated that this polymer could be an effective anti-prostate candidate, because AR is involved in the growth of prostate cancer cells, and these interactions indicated the inhibition of prostate cancer cell growth. © 2024 The Authorsen_US
dc.description.sponsorshipFundação para a Ciência e a Tecnologia, FCT: UIDB/00100/2020; Instituto Superior Técnico, IST: IST-ID/110/2018en_US
dc.description.sponsorshipThe research received support from the Funda\u00E7\u00E3o para a Ci\u00EAncia e a Tecnologia (FCT) through project UIDB/00100/2020 of Centro de Qu\u00EDmica Estrutural. Additionally, AVG acknowledges the FCT and Instituto Superior T\u00E9cnico, specifically mentioning DL 57/2016 and L 57/2017 Program under Contract no: IST-ID/110/2018. We extend our gratitude to the Iran University of Science and Technology (IUST), Shiraz University, Iran University of Medical Sciences, and Shahreza Branch, Islamic Azad University.en_US
dc.identifier.doi10.1016/j.heliyon.2024.e29565
dc.identifier.issn2405-8440
dc.identifier.issue8en_US
dc.identifier.scopus2-s2.0-85190780700en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.heliyon.2024.e29565
dc.identifier.urihttps://hdl.handle.net/20.500.12713/4437
dc.identifier.volume10en_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Ltden_US
dc.relation.ispartofHeliyonen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.snmz20240519_kaen_US
dc.subjectSupramolecular Chemistry. Metal-Organic Coordination Polymers (Mocp). Solvothermal. Sonochemical Ultrasonic-Assisted. Density Functional Theory (Dft)en_US
dc.titleA new 1D Mn(II) coordination polymer: Synthesis, crystal structure, hirshfeld surface analysis and molecular docking studiesen_US
dc.typeArticleen_US

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