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  1. Article ; Online: Identification of hydantoin based Decaprenylphosphoryl-β-D-Ribose Oxidase (DprE1) inhibitors as antimycobacterial agents using computational tools.

    Mali, Suraj N / Pandey, Anima / Bhandare, Richie R / Shaik, Afzal B

    Scientific reports

    2022  Volume 12, Issue 1, Page(s) 16368

    Abstract: Tuberculosis (TB) is one of the emerging infectious diseases in the world. DprE1 (Decaprenylphosphoryl-β-D-ribose 2'-epimerase), an enzyme accountable for mycobacterial cell wall synthesis was the first drug gable target based on discoveries of ... ...

    Abstract Tuberculosis (TB) is one of the emerging infectious diseases in the world. DprE1 (Decaprenylphosphoryl-β-D-ribose 2'-epimerase), an enzyme accountable for mycobacterial cell wall synthesis was the first drug gable target based on discoveries of inhibitors via HTS (high throughput screening). Since then, many literature reports have been published so far enlightening varieties of chemical scaffolds acting as inhibitors of DprE1. Herein, in our present study, we have developed statistically robust GA-MLR (genetic algorithm multiple linear regression), atom-based as well as field based-3D-QSAR models. Both atom-based as well as field based-3D-QSAR models (internally as well as externally validated) were obtained with robust Training set, R
    MeSH term(s) Antitubercular Agents/chemistry ; Antitubercular Agents/pharmacology ; Ethambutol ; Hydantoins ; Isoniazid ; Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Oxidoreductases ; Quantitative Structure-Activity Relationship ; Racemases and Epimerases ; Ribose
    Chemical Substances Antitubercular Agents ; Hydantoins ; Ligands ; Ribose (681HV46001) ; Ethambutol (8G167061QZ) ; Oxidoreductases (EC 1.-) ; Racemases and Epimerases (EC 5.1.-) ; Isoniazid (V83O1VOZ8L)
    Language English
    Publishing date 2022-09-30
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/s41598-022-20325-1
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article: Design, synthesis, biological and computational screening of novel pyridine-based thiadiazole derivatives as prospective anti-inflammatory agents.

    Podila, Naresh / Penddinti, Naveen Kumar / Rudrapal, Mithun / Rakshit, Gourav / Konidala, Sathish Kumar / Pulusu, Veera Shakar / Bhandare, Richie R / Shaik, Afzal B

    Heliyon

    2024  Volume 10, Issue 8, Page(s) e29390

    Abstract: In this study, a novel series of pyridine-based thiadiazole derivatives ( ...

    Abstract In this study, a novel series of pyridine-based thiadiazole derivatives (
    Language English
    Publishing date 2024-04-09
    Publishing country England
    Document type Journal Article
    ZDB-ID 2835763-2
    ISSN 2405-8440
    ISSN 2405-8440
    DOI 10.1016/j.heliyon.2024.e29390
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: 2-Amino Thiazole Derivatives as Prospective Aurora Kinase Inhibitors against Breast Cancer: QSAR, ADMET Prediction, Molecular Docking, and Molecular Dynamic Simulation Studies.

    Bathula, Sivakumar / Sankaranarayanan, Murugesan / Malgija, Beutline / Kaliappan, Ilango / Bhandare, Richie R / Shaik, Afzal B

    ACS omega

    2023  Volume 8, Issue 46, Page(s) 44287–44311

    Abstract: The aurora kinase is a key enzyme that is implicated in tumor growth. Research revealed that small molecules that target aurora kinase have beneficial effects as anticancer agents. In the present study, in order to identify potential antibreast cancer ... ...

    Abstract The aurora kinase is a key enzyme that is implicated in tumor growth. Research revealed that small molecules that target aurora kinase have beneficial effects as anticancer agents. In the present study, in order to identify potential antibreast cancer agents with aurora kinase inhibitory activity, we employed QSARINS software to perform the quantitative structure-activity relationship (QSAR). The statistical values resulted from the study include
    Language English
    Publishing date 2023-11-07
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.3c07003
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Selectivity profile comparison for certain γ-butyrolactone and oxazolidinone-based ligands on a sigma 2 receptor over sigma 1: a molecular docking approach.

    Bhandare, Richie R / Sigalapalli, Dilep Kumar / Shaik, Afzal B / Canney, Daniel J / Blass, Benjamin E

    RSC advances

    2022  Volume 12, Issue 31, Page(s) 20096–20109

    Abstract: Sigma receptors ( ... ...

    Abstract Sigma receptors (σ
    Language English
    Publishing date 2022-07-11
    Publishing country England
    Document type Journal Article
    ISSN 2046-2069
    ISSN (online) 2046-2069
    DOI 10.1039/d2ra03497b
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: QSAR and Molecular Docking Studies of Pyrimidine-Coumarin-Triazole Conjugates as Prospective Anti-Breast Cancer Agents.

    Subramani, Arun Kumar / Sivaperuman, Amuthalakshmi / Natarajan, Ramalakshmi / Bhandare, Richie R / Shaik, Afzal B

    Molecules (Basel, Switzerland)

    2022  Volume 27, Issue 6

    Abstract: Cancer is a life-threatening disease and is the second leading cause of death worldwide. Although many drugs are available for the treatment of cancer, survival outcomes are very low. Hence, rapid development of newer anticancer agents is a prime focus ... ...

    Abstract Cancer is a life-threatening disease and is the second leading cause of death worldwide. Although many drugs are available for the treatment of cancer, survival outcomes are very low. Hence, rapid development of newer anticancer agents is a prime focus of the medicinal chemistry community. Since the recent past, computational methods have been extensively employed for accelerating the drug discovery process. In view of this, in the present study we performed 2D-QSAR (Quantitative Structure-Activity Relationship) analysis of a series of compounds reported with potential anticancer activity against breast cancer cell line MCF7 using QSARINS software. The best four models exhibited a
    MeSH term(s) Antineoplastic Agents/chemistry ; Antineoplastic Agents/pharmacology ; Coumarins/chemistry ; Coumarins/pharmacology ; Humans ; Molecular Docking Simulation ; Neoplasms ; Pyrimidines/pharmacology ; Quantitative Structure-Activity Relationship ; Triazoles/pharmacology
    Chemical Substances Antineoplastic Agents ; Coumarins ; Pyrimidines ; Triazoles
    Language English
    Publishing date 2022-03-11
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules27061845
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Zs.MO 81: Show issues

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  6. Article ; Online: Cyclohexane-1,3-dione Derivatives as Future Therapeutic Agents for NSCLC: QSAR Modeling, In Silico ADME-Tox Properties, and Structure-Based Drug Designing Approach.

    Daoui, Ossama / Elkhattabi, Souad / Bakhouch, Mohamed / Belaidi, Salah / Bhandare, Richie R / Shaik, Afzal B / Mali, Suraj N / Chtita, Samir

    ACS omega

    2023  Volume 8, Issue 4, Page(s) 4294–4319

    Abstract: The abnormal expression of the c-Met tyrosine kinase has been linked to the proliferation of several human cancer cell lines, including non-small-cell lung cancer (NSCLC). In this context, the identification of new c-Met inhibitors based on heterocyclic ... ...

    Abstract The abnormal expression of the c-Met tyrosine kinase has been linked to the proliferation of several human cancer cell lines, including non-small-cell lung cancer (NSCLC). In this context, the identification of new c-Met inhibitors based on heterocyclic small molecules could pave the way for the development of a new cancer therapeutic pathway. Using multiple linear regression (MLR)-quantitative structure-activity relationship (QSAR) and artificial neural network (ANN)-QSAR modeling techniques, we look at the quantitative relationship between the biological inhibitory activity of 40 small molecules derived from cyclohexane-1,3-dione and their topological, physicochemical, and electronic properties against NSCLC cells. In this regard, screening methods based on QSAR modeling with density-functional theory (DFT) computations, in silico pharmacokinetic/pharmacodynamic (ADME-Tox) modeling, and molecular docking with molecular electrostatic potential (MEP) and molecular mechanics-generalized Born surface area (MM-GBSA) computations were used. Using physicochemical (stretch-bend, hydrogen bond acceptor, Connolly molecular area, polar surface area, total connectivity) and electronic (total energy, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels) molecular descriptors, compound
    Language English
    Publishing date 2023-01-19
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.2c07585
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Filamentous temperature sensitive mutant Z: a putative target to combat antibacterial resistance.

    Kifayat, Sumaiya / Yele, Vidyasrilekha / Ashames, Akram / Sigalapalli, Dilep Kumar / Bhandare, Richie R / Shaik, Afzal B / Nasipireddy, Venkatarathnam / Sanapalli, Bharat Kumar Reddy

    RSC advances

    2023  Volume 13, Issue 17, Page(s) 11368–11384

    Abstract: In the pre-antibiotic era, common bacterial infections accounted for high mortality and morbidity. Moreover, the discovery of penicillin in 1928 marked the beginning of an antibiotic revolution, and this antibiotic era witnessed the discovery of many ... ...

    Abstract In the pre-antibiotic era, common bacterial infections accounted for high mortality and morbidity. Moreover, the discovery of penicillin in 1928 marked the beginning of an antibiotic revolution, and this antibiotic era witnessed the discovery of many novel antibiotics, a golden era. However, the misuse or overuse of these antibiotics, natural resistance that existed even before the antibiotics were discovered, genetic variations in bacteria, natural selection, and acquisition of resistance from one species to another consistently increased the resistance to the existing antibacterial targets. Antibacterial resistance (ABR) is now becoming an ever-increasing concern jeopardizing global health. Henceforth, there is an urgent unmet need to discover novel compounds to combat ABR, which act through untapped pathways/mechanisms. Filamentous Temperature Sensitive mutant Z (FtsZ) is one such unique target, a tubulin homolog involved in developing a cytoskeletal framework for the cytokinetic ring. Additionally, its pivotal role in bacterial cell division and the lack of homologous structural protein in mammals makes it a potential antibacterial target for developing novel molecules. Approximately 2176 X-crystal structures of FtsZ were available, which initiated the research efforts to develop novel antibacterial agents. The literature has reported several natural, semisynthetic, peptides, and synthetic molecules as FtsZ inhibitors. This review provides valuable insights into the basic crystal structure of FtsZ, its inhibitors, and their inhibitory activities. This review also describes the available
    Language English
    Publishing date 2023-04-11
    Publishing country England
    Document type Journal Article ; Review
    ISSN 2046-2069
    ISSN (online) 2046-2069
    DOI 10.1039/d3ra00013c
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: Herbs as a Source for the Treatment of Polycystic Ovarian Syndrome: A Systematic Review.

    Lakshmi, Jada Naga / Babu, Ankem Narendra / Kiran, S S Mani / Nori, Lakshmi Prasanthi / Hassan, Nageeb / Ashames, Akram / Bhandare, Richie R / Shaik, Afzal B

    Biotech (Basel (Switzerland))

    2023  Volume 12, Issue 1

    Abstract: Background: Polycystic ovarian syndrome (PCOS) is a neuroendocrine metabolic disorder characterized by an irregular menstrual cycle. Treatment for PCOS using synthetic drugs is effective. However, PCOS patients are attracted towards natural remedies due ...

    Abstract Background: Polycystic ovarian syndrome (PCOS) is a neuroendocrine metabolic disorder characterized by an irregular menstrual cycle. Treatment for PCOS using synthetic drugs is effective. However, PCOS patients are attracted towards natural remedies due to the effective therapeutic outcomes with natural drugs and the limitations of allopathic medicines. In view of the significance of herbal remedies, herein, we discuss the role of different herbs in PCOS.
    Methods: By referring to the Scopus, PubMed, Google Scholar, Crossref and Hinari databases, a thorough literature search was conducted and data mining was performed pertaining to the effectiveness of herbal remedies against PCOS.
    Results: In this review, we discuss the significance of herbal remedies in the treatment of PCOS, and the chemical composition, mechanism of action and therapeutic application of selected herbal drugs against PCOS.
    Conclusions: The present review will be an excellent resource for researchers working on understanding the role of herbal medicine in PCOS.
    Language English
    Publishing date 2023-01-03
    Publishing country Switzerland
    Document type Journal Article ; Review
    ISSN 2673-6284
    ISSN (online) 2673-6284
    DOI 10.3390/biotech12010004
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: A Critical Review on Therapeutic Potential of Benzimidazole Derivatives: A Privileged Scaffold.

    Ramalakshmi, N / Padma, K / Arunkumar, S / Amuthalakshmi, S / Prabakaran, A / Bhandare, Richie R / Shaik, Afzal B

    Medicinal chemistry (Shariqah (United Arab Emirates))

    2023  

    Abstract: Benzimidazole nucleus is a predominant heterocycle displaying a wide spectrum of pharmacological activities. The privileged nature of the benzimidazole scaffold has been revealed by its presence in most small molecule drugs and in its ability to bind ... ...

    Abstract Benzimidazole nucleus is a predominant heterocycle displaying a wide spectrum of pharmacological activities. The privileged nature of the benzimidazole scaffold has been revealed by its presence in most small molecule drugs and in its ability to bind multiple receptors with high affinity. A literature review of the scaffold reveals several instances where structural modifications of the benzimidazole core have resulted in high-affinity lead compounds against a variety of biological targets. Hence, this structural moiety offers opportunities to discover novel, better, safe and highly potent biological agents. The goal of the present review is to compile the medicinal properties of benzimidazole derivatives with a focus on SAR (Structure-Activity Relationships).
    Language English
    Publishing date 2023-11-08
    Publishing country Netherlands
    Document type Journal Article
    ISSN 1875-6638
    ISSN (online) 1875-6638
    DOI 10.2174/0115734064253813231025093707
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article: Selectivity profile comparison for certain γ-butyrolactone and oxazolidinone-based ligands on a sigma 2 receptor over sigma 1: a molecular docking approach

    Bhandare, Richie R. / Sigalapalli, Dilep Kumar / Shaik, Afzal B. / Canney, Daniel J. / Blass, Benjamin E.

    RSC advances. 2022 July 11, v. 12, no. 31

    2022  

    Abstract: Sigma receptors (σ₁ R and σ₂ R) are pharmacologically characterized membrane-bound receptors that bind a wide range of chemical compounds. Alzheimer's disease, traumatic brain injury, schizophrenia, and neuropathic pain have all been associated with ... ...

    Abstract Sigma receptors (σ₁ R and σ₂ R) are pharmacologically characterized membrane-bound receptors that bind a wide range of chemical compounds. Alzheimer's disease, traumatic brain injury, schizophrenia, and neuropathic pain have all been associated with abnormal σ₂ activity. The σ₂ receptor has recently been identified as a potential therapeutic target for inhibiting the formation of amyloid plaques. Numerous laboratories are now investigating the potential of σ₂ ligands. Small molecule discovery is the focus of current research, with the goal of using target-based action to treat a variety of illnesses and ailments. Functionalized γ-butyrolactone and oxazolidinone-based ligands, in particular, are pharmacologically important scaffolds in drug discovery research and have been thoroughly examined for σ₂ receptor efficacy. The purpose of this study was to evaluate the pharmacophoric features of different σ₂ receptor ligands using in silico techniques. This study used a library of 58 compounds having a γ-butyrolactone and oxazolidinone core. To investigate the binding characteristics of the ligands with the σ₂ receptor, a 3D homology model was developed. To understand the binding pattern of the γ-butyrolactone and oxazolidinone based ligands, molecular docking studies were performed on both σ₁ and σ₂ receptors. Furthermore, MM/GBSA binding energy calculations were used to confirm the binding of ligands on the σ₂ over σ₁ receptor. These in silico findings will aid in the discovery of selective σ₂ ligands with good pharmacophoric properties and potency in the future.
    Keywords Alzheimer disease ; amyloid ; brain damage ; computer simulation ; drugs ; energy ; ligands ; models ; pain ; schizophrenia ; therapeutics
    Language English
    Dates of publication 2022-0711
    Size p. 20096-20109.
    Publishing place The Royal Society of Chemistry
    Document type Article
    ISSN 2046-2069
    DOI 10.1039/d2ra03497b
    Database NAL-Catalogue (AGRICOLA)

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