Identification and optimisation of novel selective inhibitors against human regulator of G protein signalling 2 (RGS2) protein for type 2 diabetes mellitus: an in silico approach

Lanka, Goverdhan; Bathula, Revanth; Dasari, Mahendar; Bhargavi, Manan; Potlapally, Sarita Rajender

doi:10.1504/ijcbdd.2021.117183

Cited by 5 publications

(3 citation statements)

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“…In silico predictions of protein interactions using protein-protein docking studies enable the identification of significant residue-residue contacts involving target interactions. ZDOCK (V 3.1) [40], a Fast Fourier Transform-based docking algorithm, is used to interpret the key Mathematical Biology and Bioinformatics. 2023.…”

Section: Active Site and Protein-protein Dockingmentioning

confidence: 99%

“…GLIDE (Grid Based Ligand Docking with Energetics) is a computational method for rapidly docking ligands to protein sites and estimating the binding affinities of the docked compounds. It uses a series of hierarchical filters to search for possible ligand locations in the target protein's active-site region [47,48].…”

Section: Structure-based Virtual Screening Using Molecular Dockingmentioning

confidence: 99%

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Cancer Therapeutics: Structure-Based Drug Design of Inhibitors for a Novel Angiogenic Growth Factor

Nambigari¹

2023

Math.Biol.Bioinf.

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Angiogenesis, the formation of new blood vessels, is a critical and rate-limiting tumor growth step controlled by pro-angiogenic factors and specific inhibitors. Tumor angiogenesis is essential for cancer progression and metastasis. Platelet growth factors (PDGF) and their receptors (PDGFR) are associated with tumor angiogenesis through overexpression of PDGF. Inhibition of PDGF and its signaling pathway is a new approach to the discovery of anticancer therapeutic agents. The present study focuses on the PDGF-C protein in the identification of novel anti-angiogenic compounds. MODELLER 9.10 software allows users to create and refine a 3D homology model of the PDGF-C protein (345 a.a. length). Secondary structure analysis of the 3D energy model reveals 16 β sheets held together by four cation–π and one π–σ interactions, and three salt bridges. The quality of the model is assessed using the Ramachandran plot (90 percent amino acids in the favorable region) and the ProSA server (Z-score = –2.28). Active site residues are identified using Castp, QSite search engine, site map, and protein docking of the protein to its receptor. In addition, virtual screening is performed at the active site using the Glide module of the Schrodinger Suite. Glide score, glide energy and ADME are being measured to discover new benefits of pyrazolone and pyrrolidine-2,3-dione scaffolds as potent PDGF-C antagonists for anti-angiogenic cancer chemotherapy drugs.

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Section: Active Site and Protein-protein Dockingmentioning

confidence: 99%

Section: Structure-based Virtual Screening Using Molecular Dockingmentioning

confidence: 99%

Cancer Therapeutics: Structure-Based Drug Design of Inhibitors for a Novel Angiogenic Growth Factor

Nambigari¹

2023

Math.Biol.Bioinf.

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“…The optimized protein (VEGFR2) and the ligprep out file containing synthesized compounds 4a-l were docked using the Glide module in the Schrodinger tool in the extra precision (XP) docking mode [25]. Prioritization of the generated novel chemical entities was done using the prime MM-GBSA with the best ADME characteristics and docking score.…”

Section: Synthesis Of 24-bis((aryl-1h-123-triazol-4-yl)methoxy)benzal...mentioning

confidence: 99%

Synthesis, Characterization, Molecular Docking and Biological Evaluation of 1,4-Bis(aryl-1H- 1,2,3-triazole-4yl)methoxy)benzaldehyde Derivatives as Potential Anticancer Agents

SRAVANTHI,

REVANTH,

BHARGAVI

et al. 2023

ajc

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A series of novel analogues of 1,4-bis((aryl-1H-1,2,3-triazole-4-yl)methoxy)benzaldehydes were synthesized efficiently by click reaction via conventional method using 2,4-dipropyloxy benzaldehyde and aryl azides characterized by spectroscopic methods including 1H NMR, 13C NMR, mass and IR spectrometry. Comparative molecular docking studies were carried out for all the synthesized compounds (4a-l) using cancer therapeutics levatinib and vandetanib targeting the VEGFR2 protein’s active region using the Glide tool in the Schrödinger suite. Among these, compounds 4b, 4f and 4h showed better drug likeness functions than current cancer inhibitors of VEGFR2 protein. Furthermore, to determine ADME and toxicity properties, the pkCSM server and the QikProp module were used. Glide scores and binding free energy analyses were used to determine the lead molecules. Compounds 4b, 4f and 4h revealed from docking exhibited potential in vitro cytotoxic activity against both MCF7 and HepG2 cell lines.

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Identification of new anti-cancer agents against CENTERIN: Structure-based virtual screening, AutoDock and binding free energy studies

Nakkala

Modak²,

Bathula³

et al. 2022

Journal of Molecular Structure

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Identification and optimisation of novel selective inhibitors against human regulator of G protein signalling 2 (RGS2) protein for type 2 diabetes mellitus: an in silico approach

Cited by 5 publications

References 0 publications

Cancer Therapeutics: Structure-Based Drug Design of Inhibitors for a Novel Angiogenic Growth Factor

Cancer Therapeutics: Structure-Based Drug Design of Inhibitors for a Novel Angiogenic Growth Factor

Synthesis, Characterization, Molecular Docking and Biological Evaluation of 1,4-Bis(aryl-1H- 1,2,3-triazole-4yl)methoxy)benzaldehyde Derivatives as Potential Anticancer Agents

Identification of new anti-cancer agents against CENTERIN: Structure-based virtual screening, AutoDock and binding free energy studies

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