A new 1D Mn(II) coordination polymer: Synthesis, crystal structure, hirshfeld surface analysis and molecular docking studies
Atash V. Gurbanov,
Fateme Firoozbakht,
Nafiseh Pourshirband,
Paria Sharafi-Badr,
Payam Hayati,
Bagher Souri,
Fazlolah Eshghi,
Werner Kaminsky,
Ghodrat Mahmoudi,
Francis Verpoort,
Zohreh Mehrabadi
Affiliations
Atash V. Gurbanov
Centro de Química Estrutural, Institute of Molecular Sciences, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa, Portugal; Excellence Center, Baku State University, Z. Khalilov Str. 23, AZ 1148 Baku, Azerbaijan; Western Caspian University, Istiqlaliyyat Street 31, AZ 1001, Baku, Azerbaijan
Fateme Firoozbakht
Department of Chemistry, University of Isfahan, Isfahan 81746-73441, Iran
Nafiseh Pourshirband
Department of Chemistry, Shahreza Branch, Islamic Azad University, P.O. Box 311-86145, Shahreza, Isfahan, Iran
Paria Sharafi-Badr
Department of Pharmacognosy and Pharmaceutical Biotechnology, School of Pharmacy, Iran University of Medical Sciences, Tehran, Iran
Payam Hayati
Organic and Nano Group (ONG), Department of Chemistry, Iran University of Science and Technology (IUST), PO Box 16846-13114, Tehran, Iran; Corresponding author.
Bagher Souri
Department of Chemistry, Faculty of Sciences, University of Sistan and Baluchestan, Zahedan, Iran
Fazlolah Eshghi
Department of Chemistry, College of Sciences, Shiraz University, Shiraz, Iran
Werner Kaminsky
X-ray Crystallography Laboratory, University of Washington, United States
Ghodrat Mahmoudi
Department of Chemistry, Faculty of Science, University of Maragheh, P.O. Box 55136-83111, Maragheh, Iran; Chemistry Department, Faculty of Engineering and Natural Sciences, Istinye University, Sarıyer, Istanbul 34396, Turkey; Corresponding author.
Francis Verpoort
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China; Corresponding author.
Zohreh Mehrabadi
Department of Chemistry, Firoozabad Branch, Islamic Azad University, Firoozabad, Iran
The 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.
