A
Ashish Gupta
Researcher at Central University of Himachal Pradesh
Publications - 5
Citations - 92
Ashish Gupta is an academic researcher from Central University of Himachal Pradesh. The author has contributed to research in topics: Binding site & Virtual screening. The author has an hindex of 5, co-authored 5 publications receiving 68 citations.
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Journal ArticleDOI
Exploration of binding site pattern in arachidonic acid metabolizing enzymes, Cyclooxygenases and Lipoxygenases
Kakularam Kumar Reddy,Veena Kumari Vidya Rajan,Ashish Gupta,Polamarasetty Aparoy,Pallu Reddanna,Pallu Reddanna +5 more
TL;DR: It has been identified that aliphatic and aromatic interactions are the most common in all the enzymes and in addition interactions unique to each one of these enzymes were identified.
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MM-PBSA and per-residue decomposition energy studies on 7-Phenyl-imidazoquinolin-4(5H)-one derivatives: Identification of crucial site points at microsomal prostaglandin E synthase-1 (mPGES-1) active site.
TL;DR: Results clearly show that MM-PBSA can act as a filter in virtual screening experiments and can play major role in facilitating various mPGES-1 drug discovery studies and the high correlations of electrostatic and polar energy terms with biological activity highlight their importance and applicability in in silico screening studies.
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The Augmenting Effects of Desolvation and Conformational Energy Terms on the Predictions of Docking Programs against mPGES-1.
TL;DR: The results clearly indicated that LogP and Nrotb recuperate the predictions of these docking programs, and the efficiency of the scoring method was validated using 100 test set compounds.
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Insights into the structure activity relationship of mPGES-1 inhibitors: Hints for better inhibitor design.
TL;DR: Analysis suggested that out of all important amino acid residues identified; Arg73, Asn74, His113, Tyr117, Arg126, Ser127, Tyr130, Thr131 and Ala138 play a crucial role in hydrogen and π-π interactions.
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Role of Topological, Electronic, Geometrical, Constitutional and Quantum Chemical Based Descriptors in QSAR: mPGES-1 as a Case Study.
TL;DR: A case study on 7-Phenyl-imidazoquinolin-4(5H)-one derivatives as potent mPGES-1 inhibitors is discussed to identify crucial physicochemical properties responsible for mPGes-1 inhibition and a combination of molecular descriptors belonging to different classes significantly improves the QSAR predictions.