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Firoj Hassan

Bio: Firoj Hassan is an academic researcher from Integral University. The author has contributed to research in topics: Medicine & Docking (molecular). The author has an hindex of 5, co-authored 10 publications receiving 65 citations.

Papers
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Journal ArticleDOI
TL;DR: In silico evaluation of newly proposed heterocyclic derivatives in search of potential anticancer activity, good oral bioavailability and therapeutic efficacy of 10, 12-19 and 22-27 compounds can be considered as potential antic cancer agents.
Abstract: This paper deals with in silico evaluation of newly proposed heterocyclic derivatives in search of potential anticancer activity. Best possible drug candidates have been proposed using a rational approach employing a pipeline of computational techniques namely MetaPrint2D prediction, molinspiration, cheminformatics, Osiris Data warrior, AutoDock and iGEMDOCK. Lazar toxicity prediction, AdmetSAR predictions, and targeted docking studies were also performed. 27 heterocyclic derivatives were selected for bioactivity prediction and drug likeness score on the basis of Lipinski's rule, Viber rule, Ghose filter, leadlikeness and Pan Assay Interference Compounds (PAINS) rule. Bufuralol, Sunitinib, and Doxorubicin were selected as reference standard drug for the comparison of molecular descriptors and docking. Bufuralol is a known non-selective adreno-receptor blocking agent. Studies showed that beta blockers are also used against different types of cancers. Sunitinib is well known Food and Drug administration (FDA) approved pyrrole containing tyrosine kinase inhibitor and our proposed molecules possess similarities with both drug and doxorubicin is another moiety having anticancer activity. All heterocyclic derivatives were found to obey the drug filters except standard drug Doxorubicin. Bioactivity score of the compounds was predicted for drug targets including enzymes, nuclear receptors, kinase inhibitors, G protein-coupled receptor (GPCR) ligands and ion channel modulators. Absorption, distribution, metabolism and toxicity (ADMET) prediction of all proposed compound showed good Blood-brain barrier (BBB) penetration, Human intestinal absorption (HIA), Caco-2 cell permeability except compound-11 and was found to have no AdmetSAR toxicity as well as carcinogenic effect. Compounds 1–9 were slightly mutagenic while compound 2, 11, 20 and 21 showed carcinogenic effect according to Lazar toxicity prediction. Rests of the compounds were predicted to have no side effect. Molecular docking was performed with vascular endothelial growth factor receptor-2(VEGFR2) and glutathione S-transferase-1 (GSTP1) because both are common cancer causing proteins. Sunitinib and Doxorubicin possess great affinity to inhibit these cancers causing protein. Self-organizing map (SOM) was used to depict data in a simple 2D presentation. Our studies justify that good oral bioavailability and therapeutic efficacy of 10, 12–19 and 22–27 compounds can be considered as potential anticancer agents.

30 citations

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TL;DR: Pyrrole-2,3-dicarboxylate derivatives synthesized in this study significantly inhibited the growth of HepG2 cells in a dose-dependent manner and may be proven to be novel therapeutic candidates to cure cancer.

19 citations

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TL;DR: A review of the multi-component reaction (MCR) based methodologies used for the synthesis of pyrrole and its derivatives, focusing particularly on eco-friendly methods that avoid the use of hazardous reagents, solvents and catalysts are deemed especially relevant to the disciplines of medicinal chemistry and drug discovery as mentioned in this paper.
Abstract: Nitrogen containing heterocyclic compounds are biologically significant molecules. This is especially true for pyrrole a five membered nitrogen containing aromatic molecule, which is present as a key structural motif in a large number of drugs and lead molecules. This review aims to provide an overview of the multi-component reaction (MCR) based methodologies used for the synthesis of pyrrole and its derivatives, focusing particularly on eco-friendly methods that avoid the use of hazardous reagents, solvents and catalysts are deemed especially relevant to the disciplines of medicinal chemistry and drug discovery.

15 citations

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TL;DR: Compound 5g has been identified as a potential lead candidate for further testing against additional cancer cell lines and animal models in future and displayed good binding properties as well as significant anticancer and DNA cleavage activity.
Abstract: Aim: Phenanthridines are an essential class of nitrogenous heterocycles with extensive applications in medicinal chemistry. The development of efficient and eco-friendly methods for the preparation...

11 citations

01 Jan 2012
TL;DR: In this paper, the authors examined heavy metal content within the plastic children's toys purchased from local markets of different districts of Uttar Pradesh, India, and found that the presence of metals were in the range of 0.219-1.12, 0.005-0.110, and 0.251- 1.070 (ppm).
Abstract: Childhood exposure to environmental heavy metals continues to be a major health concern. This study examined heavy metal content within the plastic children’s toys purchased from local markets of different districts of Uttar Pradesh, India. The six different colours of toys; yellow six brands, orange five brands, green three brands, red and blue four brands, grey and purple five brands and pink and purple three brands used in present study for the determination of concentrations of heavy metals as per BIS, IP and other international guidelines by using atomic absorption spectrophotometer (AAS). The results showed that the presence of metals were in the range of 0.219-1.12, 0.005-0.110, 0.251-1.090, 0.119-1.111, 0.219-1.040, 0.000-0.531 and 0.990-1.070 (ppm) for Pb, Cd, Ni, Zn, Cr, Co and Mn respectively. A comparison of the mean concentrations of these metals in the toys analysed showed the pattern as: Pb > Zn > Ni > Mn > Cr > Co > Cd.

10 citations


Cited by
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Journal ArticleDOI
TL;DR: A systematic classification and description of the databases and software commonly used for ADMET prediction and some applications that are related to the prediction categories and web tools are listed.
Abstract: Because undesirable pharmacokinetics and toxicity are significant reasons for the failure of drug development in the costly late stage, it has been widely recognized that drug ADMET properties should be considered as early as possible to reduce failure rates in the clinical phase of drug discovery. Concurrently, drug recalls have become increasingly common in recent years, prompting pharmaceutical companies to increase attention toward the safety evaluation of preclinical drugs. In vitro and in vivo drug evaluation techniques are currently more mature in preclinical applications, but these technologies are costly. In recent years, with the rapid development of computer science, in silico technology has been widely used to evaluate the relevant properties of drugs in the preclinical stage and has produced many software programs and in silico models, further promoting the study of ADMET in vitro. In this review, we first introduce the two ADMET prediction categories (molecular modeling and data modeling). Then, we perform a systematic classification and description of the databases and software commonly used for ADMET prediction. We focus on some widely studied ADMT properties as well as PBPK simulation, and we list some applications that are related to the prediction categories and web tools. Finally, we discuss challenges and limitations in the preclinical area and propose some suggestions and prospects for the future.

91 citations

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TL;DR: In this paper, the main environmental and health concerns for plastic bag consumption are the release of heavy metal (HM) and chlorine (Cl) during its service life and disposal, which is a concern for plastic bags.
Abstract: The main environmental and health concerns for plastic bag (PB) consumption are the release of heavy metal (HM) and chlorine (Cl) during its service life and disposal. The objective of the investigation was to characterize different PBs made of commonly used polymers and colors. The elemental compositions, heating values and total metal contents of the samples were measured by an elemental analyzer, a sulphur/halogen analyzer, a bomb calorimeter, and an ICP–OES, respectively; leaching behaviours of metals by stimulants (distilled water, HCl, acetic acid) and temperature (cooling, sunlight, heating); and thermal decomposition rate by treating in tube furnace at different temperatures with air flow. Results demonstrated that PVC bags contain 40%–56% of Cl while others 70%–90% of C followed by H and insignificant quantity of N and S. All samples showed the lowest moisture content (˂1%) and higher LCV (18–47 MJ/kg). 5 out of 33 PB samples exhibited Cr and Cd contents exceeded standards (ASTM F963); i.e., Cr in black HDPE (63 mg/kg), multi–color LDPE (78 mg/kg) and black LDPE (67 mg/kg), while Cd in purple PVC (334 mg/kg) and black PVC (135 mg/kg). A noteworthy quantity of Pb, Cr and Cd leaching was noticed in all samples where HCl and heating treatment demonstrated the highest amount of metals leaching, and most of the samples crossed EPA standards. Furthermore, different polymers exhibited different mass reduction ratios (85%–99%) during thermal treatment at 850 °C and 950 °C.

79 citations

Journal ArticleDOI
TL;DR: The purpose of this article was to summarize the results reported in these studies and provide some comprehension on their implications to human health for law enforcement as well as for awareness raising to the general public.

59 citations

Journal ArticleDOI
Zhi Xu1
TL;DR: This review is an endeavour to highlight the current scenario of 1,2,3-triazole-containing hybrids with potential anti-MRSA activity, covering articles published between 2010 and 2020.

54 citations

Journal ArticleDOI
TL;DR: In the present era, hyperbranched polymers have received much progress in the structural understanding and their unique chemical and physical properties as well as their potential applications in coatings as mentioned in this paper.
Abstract: In the present era, hyperbranched polymers have been received much progress in the structural understanding and their unique chemical and physical properties as well as their potential applications in coatings. In a new perspective, low Volatile Organic Compounds (VOC) coatings and films with previously nonachievable properties can now be produced due to the innovation of a new class of macromolecular architecture, called hyperbranched polymers revolution. This review describes notable efforts on the synthesis of hyperbranched polymers, characterization techniques, and some of the key approaches that have been made in the application of these hyperbranched polymers in the areas of PU coatings.

45 citations