Article
Chemistry, Physical
Mohcine Missioui, Salma Mortada, Walid Guerrab, Goncagul Serdaroglu, Savas Kaya, Joel T. Mague, El Mokhtar Essassi, My El Abbes Faouzi, Youssef Ramli
Summary: In this study, a new quinoxaline derivative NPOQA was synthesized and characterized by various spectroscopic and analytical techniques, and its physical and electronic properties were investigated. The compound showed promising in vitro antidiabetic and antioxidant activities, with binding affinities to alpha-glucosidase and alpha-amylase comparable to the standard drug acarbose.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Mona A. Alamri, Mutlaq Al-Jahdali, Najlaa S. Al-Radadi, Mostafa A. Hussien
Summary: Three new triazene compounds with different substituents were synthesized and characterized, showing good DNA binding and cytotoxic activities, especially one compound exhibiting strong inhibition against both cell lines. Molecular docking studies indicated good correlations between compound binding and experimental cytotoxicity findings.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Gul Zarren, Nusrat Shafiq, Uzma Arshad, Naila Rafiq, Shagufta Parveen, Zaheer Ahmad
Summary: The modernization of the world is attributed to the vast applicable fields of synthetic compounds. Anthraquinones and pyrimidine derivatives play essential roles in medicine and environmental maintenance. Using active copper catalysts, compounds with multiple functionalities are synthesized for potential applications in antioxidant and antidiabetic activities. Various characterization techniques validate the successful synthesis of desired compounds with promising properties.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Goncagul Serdaro Glu, Nesimi Uludag, Paramasivam Sugumar, Parthasarathi Rajkumar
Summary: The study investigated the spectroscopic characteristics, antioxidant activity, and molecular docking of tubifolidine, a type of Strychnos indole alkaloid. The results showed that tubifolidine exhibited strong antioxidant activity and possibly interacted with the topoisomerase receptor. Additionally, calculations on the molecular structure and spectroscopic properties revealed low stability of tubifolidine and a dominant electro-donating power over electroaccepting capability.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Applied
Yogesh Deswal, Sonika Asija, Aisha Tufail, Amit Dubey, Laxmi Deswal, Naresh Kumar, Sonia Saroya, Jagat Singh Kirar, Neeraj Mohan Gupta
Summary: In search of new medications for diabetes treatment, researchers synthesized four new metal complexes and characterized them using various techniques. Theoretical calculations were performed to analyze their properties. In vitro experiments showed that two of the compounds exhibited good enzyme inhibition, and molecular docking experiments confirmed their binding to target receptors.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Chemistry, Physical
A. Sudha, S. J. Askar Ali
Summary: A new Schiff base ligand and its metal complexes were synthesized and characterized. The antidiabetic activity and interaction with pancreatic alpha-amylase protein were studied. Quantum parameters and geometry optimization calculations were also performed.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Umit M. Kocyigit, Parham Taslimi, Burak Tuzun, Hasan Yakan, Halit Muglu, Emre Guzel
Summary: In recent years, the inhibition of acetylcholinesterase and alpha-glycosidase has emerged as an important approach for treating various diseases. This study presents the preparation and enzyme inhibition activities of metallophthalocyanine derivatives, which effectively inhibit these enzymes and have potential as therapeutic agents.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
Anirudh Pratap Singh Raman, Siwat Pongpaiboon, Rohit Bhatia, Kawar Lal Dabodhia, Ajay Kumar, Durgesh Kumar, Pallavi Jain, Mansi Sagar, Prashant Singh, Kamlesh Kumari
Summary: Hyperglycemia is a complex metabolic condition and a major issue in diabetes mellitus. Developing more effective and safer treatments for diabetes is necessary due to its increasing prevalence across the globe. Inhibiting carbohydrate digestion and lowering glucose formation is one way to manage hyperglycemia. This study investigates the inhibition potential of phytochemicals in Ficus carica against pancreatic amylase and salivary amylase using molecular docking and molecular dynamics simulations. The study also uses density functional theory calculations to analyze electron density delocalization and ADME properties of the compounds. Furthermore, a QSAR model is developed based on binding energy and thermodynamic parameters obtained from molecular docking and DFT calculations.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Johanis Wairata, Edwin Risky Sukandar, Arif Fadlan, Adi Setyo Purnomo, Muhammad Taher, Taslim Ersam
Summary: This study isolated five xanthones from Garcinia forbesii, showing strong antioxidant activity, with Compounds 2 and 5 exhibiting higher activity against alpha-glucosidase, Compound 4 being the most effective against alpha-amylase enzymes, and Compounds 2 and 3 showing inhibitory activity against Plasmodium falciparum. Molecular docking studies confirmed the in vitro activity, and ADMET predictions suggested these compounds as potential candidates for oral drugs.
Article
Chemistry, Multidisciplinary
Mohcine Missioui, Salma Mortada, Walid Guerrab, Gunes Demirtas, Joel T. Mague, Mhammed Ansar, My El Abbes Faouzi, E. M. Essassi, Yassin T. H. Mehdar, Faizah S. Aljohani, Musa A. Said, Youssef Ramli
Summary: In this study, a new quinoxaline derivative was synthesized and characterized. Various analyses, such as XRD, spectroscopic tools, and computational calculations, were performed to evaluate its properties. The compound showed potential anti-diabetic activity, as assessed by in vitro assays and molecular docking analyses.
ARABIAN JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Physical
Mohammed Afroz Bakht, Faizul Azam, Abuzer Ali, Renjith Thomas, Thangaiyan Pooventhiran, Amena Ali, Mohamed Jawed Ahsan
Summary: The study involves the synthesis of quinoline derivatives, characterization, and evaluation of their anticancer and antioxidant activities. N-(4-Fluorophenyl)-7-hydroxy-4-methyl-2-oxoquinoline-1(2H)-carboxamide showed promising anticancer activity against various cancer cell lines and significant antioxidant activity. Molecular docking study revealed efficient binding of the synthesized compounds to the active site of EGFR, providing insights into their anticancer mechanisms.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Radhakrishnan Nandini Asha, Murugesan Sankarganesh, Nattamai Bhuvanesh, Balasingh Ravindran Durai Nayagam
Summary: The study synthesized a new organic compound D24MP and investigated its structure, properties, as well as its mechanisms in antidiabetic, antioxidant, and DNA binding. Results suggest that D24MP shows promising bioactivity and a high level of Anti-DNA cleaving capability.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Manal Y. Sameeh, Manal M. Khowdiary, Hisham S. Nassar, Mahmoud M. Abdelall, Suliman A. Alderhami, Ahmed A. Elhenawy
Summary: This study aimed to synthesize safe antihyperglycemic derivatives with a thiazolidinedione fragment. The authors used spectral data to discuss the interaction between the derivatives and the biological receptor. They evaluated the effects of the derivatives on alpha-amylase inhibition and radical scavenging ability. Compound 6 exhibited the highest potency and radical scavenging ability. In vivo studies showed that compounds 6 and 11 significantly reduced blood glucose levels. All compounds showed normal values for tested biochemical parameters and had good oral bioavailability without observed carcinogenesis effects.
Article
Chemistry, Physical
Solomon Izuchi Attah, Uchechukwu Chris Okoro, Surya Pratap Singh, Cosmas Chinweike Eze, Collins Ugochukwu Ibeji, James Anayochukwu Ezugwu, Obinna Ugochukwu Okenyeka, Ogechi Ekoh, David Izuchukwu Ugwu, Florence Uchenna Eze
Summary: The increasing resistance to antidiabetic, antioxidant, and anti-inflammatory drugs is a complex and severe health issue. This study synthesized novel dipeptides-sulphonamide hybrids and investigated their biological activities and resistance.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Ali N. Khalilov, Burak Tuzun, Parham Taslimi, Ayca Tas, Zuhal Tuncbilek, Nese Keklikcioglu Cakmak
Summary: In this study, beta-amino alcohols were re-synthesized and characterized using experimental and theoretical spectral data. Compound 2 showed the highest cytotoxic activity on SH-SY5Y cells. The inhibition properties of the derivatives on AChE and alpha-Gly enzymes were also investigated.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemistry & Molecular Biology
Surya Philip, Elambalassery G. Jayasree, Kochukittan Mohanan
Summary: This study investigates the antiproliferative potential of metal chelates synthesized from pyrazolone-based hydrazone derivative and characterizes the ligand and chelates using spectroscopic and analytical studies. The invitro cytotoxicity experiments show that copper(II) complex exhibits efficient cytotoxic activity against HeLa cell line.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)