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Biochemistry (Moscow) Supplement Series B: Biomedical Chemistry : Volume 11

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Alexander Ivanovich Archakov

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Computer-assisted search and optimization of new human immunodeficiency virus integrase inhibitors

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Biochemistry (Moscow) Supplement Series B: Biomedical Chemistry : Volume 3

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Biochemistry (Moscow) Supplement Series B: Biomedical Chemistry : Volume 1

Computer-assisted search and optimization of new human immunodeficiency virus integrase inhibitors

Content Provider	Springer Nature Link
Author	Druzhilovsky, D. S. Filimov, D. A. Liao, Chenzhong Peach, Megan Nicklaus, Mark Poroikov, V. V.
Copyright Year	2010
Abstract	Finding and optimization of new HIV-1 integrase inhibitors is an important task due to the drawbacks of the existing HIV/AIDS therapy caused by the significant adverse effects, high cost of the treatment, and emerging resistance. In this study we have demonstrated potential of computer-assisted methods for finding and optimization of new HIV-1 integrase inhibitors blocking the 3′-processing reaction. Applicability of the specialized version of the computer program PASS for searching original inhibitors of 3′-processing reaction among commercially available samples of chemical compounds, belonging to a new chemical class, is shown. We compared the general pharmacological profiles calculated by PASS for the sets of original integrase inhibitors found in the study with those for known inhibitors published in literature. It was shown that the predicted average selectivity is close for the compounds from both sets, while the probability of predicted adverse/toxic effects is lower for the original compounds. Differences between the pharmacological profiles of original compounds and inhibitors of 3′-processing known in the literature pointed out to the essential novelty of our substances of the investigated chemical class. Significantly less deviations from the recommended values for QikProp parameters, which characterized the ADME properties, have been observed for the original compounds than for the integrase inhibitors published in literature. Thus, one can conclude that the original compounds look more prospective comparing to the earlier known inhibitors of 3′-processing.
Starting Page	59
Ending Page	67
Page Count	9
File Format	PDF
ISSN	19907508
Journal	Biochemistry (Moscow) Supplement Series B: Biomedical Chemistry
Volume Number	4
Issue Number	1
e-ISSN	19907516
Language	English
Publisher	SP MAIK Nauka/Interperiodica
Publisher Date	2010-03-24
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	integrase of HIV-1 3′-processing inhibitors search and optimization computer-assisted estimation PASS QikProp Medicinal Chemistry Bioorganic Chemistry
Content Type	Text
Resource Type	Article
Subject	Biochemistry Clinical Biochemistry Molecular Medicine

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain

4D-QSAR studies of coumarin derivatives as HIV-1 integrase 3′-processing inhibitors

Development of a Raltegravir-based Photoaffinity-Labeled Probe for Human Immunodeficiency Virus‑1 Integrase Capture

Computer modeling of promising inhibitors of the HIV-1 subtype A replication as a framework for the rational anti-AIDS drug design

Study on conformational homology of the HIV-1 gp120 protein V3 loop. Structural analysis of the HIV-RF and HIV-thailand viral strains

Diversity of integrase-hydrolyzing IgGs and IgMs from sera of HIV-infected patients

New first and second generation inhibitors of human immunodeficiency virus-1 integrase.

Resistance to pyridine-based inhibitor KF116 reveals an unexpected role of integrase in HIV-1 Gag-Pol polyprotein proteolytic processing

DNA sequence-specific ligands: XIII. New dimeric Hoechst 33258 molecules, inhibitors of HIV-1 integrase in vitro

Computer-assisted search and optimization of new human immunodeficiency virus integrase inhibitors

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A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain

4D-QSAR studies of coumarin derivatives as HIV-1 integrase 3′-processing inhibitors

Development of a Raltegravir-based Photoaffinity-Labeled Probe for Human Immunodeficiency Virus‑1 Integrase Capture

Computer modeling of promising inhibitors of the HIV-1 subtype A replication as a framework for the rational anti-AIDS drug design

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Resistance to pyridine-based inhibitor KF116 reveals an unexpected role of integrase in HIV-1 Gag-Pol polyprotein proteolytic processing

DNA sequence-specific ligands: XIII. New dimeric Hoechst 33258 molecules, inhibitors of HIV-1 integrase in vitro

Computer-assisted search and optimization of new human immunodeficiency virus integrase inhibitors