Tag Archives: in silico study

In vivo, in vitro, and molecular docking study of rat pancreatic lipase inhibition using isopropyl salicylate

10.09.2025   Uncategorized   No comments

Noor M. Mahdi1, Sarah A. Younus2,
Abdallah F. Al-Burgus1, Omar Y. Al-Abbasy3*

1General Directorate of Education in Nineveh, Mosul, Iraq;
2Department of Chemistry and Biochemistry, College of Medicine,
University of Nineveh, Mosul, Iraq;
3Department of Chemistry, College of Education for Pure Science,
University of Mosul, Mosul, Iraq;
*e-mail: chem.omar1978@uomosul.edu.iq

Received: 30 April 2025; Revised: 11 July 2025;
Accepted: 12 September 2025; Available on-line: 17 September 2025

Pancreatic lipase (PL) represents a significant treatment target that has been the focus of research on anti-obesity medications. Orlistat is the only regularly used prescription that has been approved for long-term use. The discovery of new compounds for anti-obesity treatment based on PL inhibition can be achieved, in particular, by structure-based virtual screening with docking software. The aim of this research was to study isopropyl salicylate (IPS) anti-hyperlipidemic activity and inhibitory effect on rat pancreatic PL in comparison with orlistat. Wistar rats were divided into four groups of 8 animals each: control; fed with a high-fat diet (HFD) for 12 weeks to produce hyperlipidemia; fed with HFD and Orlistat (10 mg/kg BW daily); fed with HFD and IPS (10.81 mg/kg BW daily). It was shown that BW gain and lipase activity in the plasma of the high-fat diet rats treated with either orlistat or isopropyl salicylate were reduced considerably compared with untreated rats. The pancreatic lipase was partially purified from the plasma of obese rats, and a kinetic study of the IPS effect identified a competitive inhibition mode with an assessed Ki of 30.53 mM. An in silico study of the interaction between IPS and rat pancreatic lipase-related protein 2 (PDB ID: 1BU8) was conducted. The binding energy value ΔG for the IPS-protein complex at the enzyme’s active site was found to be -5.4 kcal/mol, while that for the orlistat-protein complex was -4.4 kcal/mol, indicating the stronger interaction of the enzyme with isopropyl salicylate than with orlistat.

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Cyclic RGD-containing peptides: in silico exploration against BCL-X(L)

13.06.2023   Uncategorized   No comments

A. K. Oyebamiji1*, E. T. Akintayo1,2, C. O. Akintayo1,3*,
H. O. Aworinde4, O. D. Adekunle1, S. A. Akintelu5,6*

1Industrial Chemistry Programme, Bowen University, Iwo, Osun State, Nigeria;
*e-mail: abeloyebamiji@gmail.com;
2Department of Chemistry, Ekiti State University, Ado-Ekiti, Nigeria;
3Department of Chemistry, Federal University, Oye-Ekiti, Ekiti State, Nigeria;
*e-mail: cecilia.akintayo@bowen.edu.ng;
4College of Computing and Communication Studies, Bowen University, Iwo, Nigeria;
5School of Chemistry and Chemical Engineering,
Beijing Institute of Technology, Beijing, China;
6Department of Pure and Applied Chemistry, Ladoke Akintola University
of Technology, Ogbomoso, Oyo State, Nigeria;
*e-mail: akintelusundayadewale@gmail.com

Received: 08 March 2023; Revised: 28 April 2023;
Accepted: 05 June 2023; Available on-line: 20 June 2023

Сyclic peptides attract attention for possible applications in cancer treatment. We examined the abili­ty of six cyclic RGD-containing peptides-based compounds to inhibit B-cell lymphoma-extra-large (Bcl-XL) (PDB ID: 3zk6) using the in silico method. We observed that the addition of electron withdrawing group (–Cl) to cyclic RGD-containing peptides-based compound induced a radical improvement in the hydrogen bond strength with Arg139 in Bcl-XL. Compound F with -9.2 kcal/mol was observed to be positioned at the best-docked site in the binding pocket of Bcl-XL and, therefore, suggested to have greater potential anticancer abili­ty than other studied compounds as well as the referenced compound (Doxorubicin). The ADMET properties of compound F and Doxorubicin were investigated and reported. Our findings may open door for the design and development of library of efficient cyclic RGD-containing peptides-based drug-like compounds as potential anti- cancer agents.

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