MAPS Database: Medicinal plant Activities, Phytochemical and Structural Database

Ashfaq, Usman Ali; Mumtaz, Arooj; Qamar, Muhammad Tahir ul; Fatima, Tabeer

doi:10.6026/97320630009993

Cited by 46 publications

(31 citation statements)

References 3 publications

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“…Chemical structures of Flavonoids were downloaded from MAPS Database [28], PubMed (http://www.ncbi.nlm.nih.gov/pubmed), Pubmed Central (http://www.ncbi.nlm.nih.gov/pmc/), Pubchem (http://www.ncbi.nlm.nih.gov/pccompound), Zinc Database [29] and ChEMBL ( http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3245175/). Structures were stored in .mol format.…”

Section: Methodsmentioning

confidence: 99%

Molecular Docking Based Screening of Plant Flavonoids as Dengue NS1 Inhibitors

et al. 2014

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Dengue infection has turned into a serious health concern globally due to its high morbidity rate and a high possibility of increase in its mortality rate on the account of unavailability of any proper treatment for severe dengue infection. The situation demands an urgent development of efficient and practicable treatment to deal with Dengue virus (DENV). Flavonoids, a class of phytochemicals present in medicinal plants, possess anti-viral activity and can be strong drug candidates against viruses. NS1 glycoprotein of Dengue virus is involved in its RNA replication and can be a strong target for screening of drugs against this virus. Current study focuses on the identification of flavonoids which can block Asn-130 glycosylation site of Dengue virus NS1 to inhibit viral replication as glycosylation of NS1 is required for its biological functioning. Molecular docking approach was used in this study and the results revealed that flavonoids have strong potential interactions with active site of NS1. Six flavonoids (Deoxycalyxin A; 3,5,7,3',4'-pentahydroxyflavonol-3-O-beta-D-galactopyranoside; (3R)-3',8-Dihydroxyvestitol; Sanggenon O; Epigallocatechin gallate; Chamaejasmin) blocked the Asn-130 glycosylation site of NS1 and could be able to inhibit the viral replication. It can be concluded from this study that these flavonoids could serve as antiviral drugs for dengue infections. Further in-vitro analyses are required to confirm their efficacy and to evaluate their drug potency.

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Section: Methodsmentioning

confidence: 99%

Molecular Docking Based Screening of Plant Flavonoids as Dengue NS1 Inhibitors

et al. 2014

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“…Known cancer drugs have been included in several databases, including ChEBI [43], ChEMBL [44], DrugBank [46], EpiDBase [48], NANPDB [51], NCI-DIS, NCI-DTP, and NCI-FDA [52], along with SANCDB [54], SuperDrug [55], p-ANAPL [58], PubChem [59], and ZINC15 [60]. However, those with tested and proven in vitro activities against known cancer cell lines and/or with known in vivo activities only include CancerDR [41], OAA [53], and SYFPEITHI [56], along with the NP libraries: AfroCancer [40], CancerHSP [42], CHMIS-C [43], InPACdb [49], MAPS [50], NPACT [7], and TIPdb [57].…”

Section: Small Molecule Databases For Virtual Screeningmentioning

confidence: 99%

“…EC 50 Half maximal effective concentration, i.e., the concentration of a drug, antibody or toxicant which induces a response halfway between the baseline and maximum after a specified exposure time ED 50 The median effective dose, a dose that produces the desired effect in 50% of a population…”

Section: Competing Interestsmentioning

confidence: 99%

See 1 more Smart Citation

Application of Computer Modeling to Drug Discovery: Case Study of PRK1 Kinase Inhibitors as Potential Drugs in Prostate Cancer Treatment

Najjar¹,

Ntie‐Kang²,

Sippl³

2017

Unique Aspects of Anti-Cancer Drug Development

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Computer modeling of natural products (NPs) and NP scaffolds is increasingly gaining importance in drug discovery, particularly in hit/lead discovery programs and at the lead optimization stage. Even though industry had lost interest in the implication of NPs in hit/lead searches, recent reports still show that computer modeling could be a useful assert for the identification of starting scaffolds from nature, which could be further exploited by synthetic modifications. In this chapter, the focus is on some useful tools for computer modeling aimed at the discovery of anticancer drugs from NP scaffolds. We also focus on some recent developments toward the identification of potential anticancer agents by the application of computer modeling. The chapter will lay emphasis on natural sources of anticancer compounds, present some useful databases and computational tools for anticancer drug discovery, and show some recent case studies of the application of computational modeling in anticancer drug discovery, as well as some success stories in virtual screening applications in anticancer drug discovery, highlighting some useful results on the application of on lead discovery (including promising NP scaffolds) against an interesting anticancer drug target, the protein kinase C-related kinase (PRK1).

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“…All selected phyto-chemicals of different plants were downloaded from Pubchem (https:// pubchem.ncbi.nlm.nih.gov/), Maps database (Ashfaq et al, 2013) and MP3D (http://bioinform.info/). Each and every ligand molecule was saved into the MOE database after energy minimization.…”

Section: Preparation Of Phytochemicals Databasementioning

confidence: 99%