Vaishali M Patil
@kiet.edu
Associate Professor, Department of Pharmaceutical Chemistry
KIET School of Pharmacy, KIET Group of Institutions, Delhi-NCR, India
RESEARCH INTERESTS
CADD, QSAR
Scopus Publications
Scopus Publications
Vaishali M. Patil, Satya P. Gupta, Neeraj Masand, and Krishnan Balasubramanian
Elsevier BV
Shikha Kaushik, Sarvesh Kumar Paliwal, Malliga R. Iyer, and Vaishali M. Patil
Springer Science and Business Media LLC
Nidhi Dhama, Sucheta, Aadesh Kumar, Vikrant Verma, Rohan Narkhede, and Vaishali M. Patil
Asian Journal of Chemistry
Piracetam is a nootropic drug that has been used in clinical trials for decades, but is still a mystery due to a lack of understanding of its mechanism of action. In this research, sixteen novel piracetam derivatives were synthesized in three steps and characterized by IR, NMR and mass spectroscopic techniques. Based on the docking studies, two derivatives were identified as more active based on the drug receptor interactions studies and were further subjected to animal studies for the evaluation of the activity. Compounds 6 and 10 had shown a strong anticonvulsant activity based on the molecular docking studies. It was hypothesized from the synthesized analogues that the non-substitution with thio moiety at has a major effect on reducing the contagiousness of seizure discharge and increasing the seizure threshold.
Vertika Gautam, Anand Gaurav, Neeraj Masand, Vannajan Sanghiran Lee, and Vaishali M. Patil
Springer Science and Business Media LLC
Vaishali M. Patil and Krishnan Balasubramanian
Bentham Science Publishers Ltd.
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Aman Sharma, Vaishali M. Patil, Meenakshi Dahiya, Gaurav Pratap Singh, and Anirudh Malik
Bentham Science Publishers Ltd.
Background: Molnupiravir is a ribonucleoside analog and exhibits its antiviral mechanism by inhibiting replication. Preclinical studies have been reported that support the role of Molnupiravir towards the prophylaxis, cure, and prevention of SARS-CoV-2 infection. In addition to it, clinical studies have confirmed its activity against the most common variants of SARS-CoV-2. Objective: The manuscript aims to demonstrate the rationale behind the clinical use of Molnupiravir in the treatment of COVID-19 infection at the early stage of the onset of symptoms specific to five days. Methodology: A thorough literature search has been carried out using various suitable keywords to extract details on the antiviral mechanism, preclinical, and clinical use of Molnupiravir, its safety, tolerability, dosage, duration of treatment, etc. Results: The reported studies demonstrate the antiviral action of Molnupiravir by viral error catastrophe mechanism which results in the inhibition of the viral multiplication activity when it enters inside the host cells. The manuscript delivers complete detail regarding pharmacokinetic and pharmacological actions, usage, and various preclinical and clinical studies reported for this newly evaluated drug for the treatment of COVID-19 infection. Conclusion: The study concludes Molnupiravir has the potential in the treatment of COVID-19 infection. When used along with vaccines, it would be a low-cost, valuable, and incredible asset as an oral anti-COVID drug for saving human life.
Shikha Kaushik, Neeraj Masand, Malliga R. Iyer, and Vaishali M. Patil
Bentham Science Publishers Ltd.
Abstract: Natural product substances have historically served as the most significant source of new leads for pharmaceutical development. Presently, drug discovery and development have adopted ra-tional approaches to explore herbal resources for treating lifestyle-related diseases such as diabetes. For the treatment of diabetes, Curcumin longa has been extensively studied for evaluation of its an-tidiabetic potential using various in vivo and in vitro models. Literature resources such as PubMed and Google Scholar have been extensively searched to collect documented studies. Various parts of the plant and extracts have proven antidiabetic effects, namely, anti-hyperglycemic, antioxidant, and anti-inflammatory action, through different mechanisms. It is reported that the plant extract or its phytoconstituents regulate glucose and lipid metabolism. The reported study concluded the diversi-fied antidiabetic role of C. longa and its phytoconstituents and, thus, its potential use as an antidia-betic agent.
Shipra Singhal, Aman Sharma, Anirudh Malik, Meenakshi Dahiya, Gaurav Pratap Singh Jadaun, Vaishali M. Patil, and Shikha Kaushik
Bentham Science Publishers Ltd.
Introduction: The coronavirus disease-2019 (COVID-19) outbreak all over the world has led researchers to strive to develop treatment and preventive measures to control its progression. Methods: Molnupiravir, a prodrug of the synthetic nucleoside derivative N-4-hydroxycytidine was found to be a promising candidate against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Results: It could significantly reduce the risk of hospitalization and mortality among patients with positive SARS-CoV-2 reports. In this study, an RP-HPLC method with UV detection was developed to determine its dissolution and release in the capsule dosage form. The developed method was validated as per International Council for Harmonization (ICH) guidelines. Conclusion: The method was evaluated and validated for its applicability using various parameters. It was found to be a simple, rapid, selective, sensitive, accurate, precise, robust and rugged method.
Vaishali M. Patil, Shipra Singhal, Abhishek Kumar, and Deepti Katiyar
Bentham Science Publishers Ltd.
Introduction: The global pandemic COVID-19 and its uncontrolled spread and lack of effective therapeutics demand to investigate the herbal resources in search of novel, safe and potent therapeutics. Herbal medicines have proven the advantage of multi-target potential and thus can be investigated for virus-host interaction protein and viral protein targets. Objectives: Manuscript aims to provide an outcome-based analysis of studies performed towards evaluation of herbal compounds as anti-COVID agents. The studies focus on the proposed mechanism of viral inhibition by herbal compounds. Methods: The details on modern drug discovery approaches for investigation of potential antiviral agents includes in silico screening, ADMET and molecular docking studies. It helps to establish the probable mechanism of viral inhibition as well as to establish pharmacophore. The reports explaining role of herbal therapeutics/phytochemicals in antiviral drug development have been thoroughly searched. Results: The study summarizes herbal therapeutics and phytochemicals based on their antiviral properties against various pathogenic viruses. Herbal compounds that have an interesting role in the development of therapeutics and herd immunity against SARS-CoV-2 are included and discussed. Conclusion: The manuscript provides a summarized description of herbal resources and phytochemicals which are under investigation or have been investigated as potential therapeutic option for SARS-COV-2 inhibition. It will be a useful resource for researchers interested in the development of herbal therapeutics for the prevention and/or treatment of COVID-19.
Vaishali M. Patil, Saroj Verma, Neeraj Masand, and Rameshwar S. Cheke
Bentham Science Publishers Ltd.
Abstract: Clinical translation is a challenging step in the development of cancer vaccines and is found to be related to the complex nature of cancer immunology. Vaccine-based therapeutic strategies for cancer have gained consideration with the advent of vaccine technology as well as an understanding of cancer immunology. Immunotherapy has been widely used in the treatment of cancer. Some promising candidates have been identified to engineer cancer vaccines like Glycoprotein, Mucin 1, MHC protein, etc. It has benefited from the availability of advanced techniques for rapid identification and selection of proteins for precision engineering. Simultaneously, nanovaccines have been focused on target delivery and artificial intelligence-based approaches for personalized vaccine development. The manuscript summarizes the advances in the development of structure-based cancer vaccines along with the status of clinical studies and applications.
Saroj Verma, Vaishali M. Patil, and Manish K. Gupta
Elsevier BV
Rameshwar S. Cheke, Harun M. Patel, Vaishali M. Patil, Iqrar Ahmad Ansari, Jaya P. Ambhore, Sachin D. Shinde, Adel Kadri, Mejdi Snoussi, Mohd Adnan, Prashant S. Kharkar,et al.
MDPI AG
A major global health risk has been witnessed with the development of drug-resistant bacteria and multidrug-resistant pathogens linked to significant mortality. Coumarins are heterocyclic compounds belonging to the benzophenone class enriched in different plants. Coumarins and their derivatives have a wide range of biological activity, including antibacterial, anticoagulant, antioxidant, anti-inflammatory, antiviral, antitumour, and enzyme inhibitory effects. In the past few years, attempts have been reported towards the optimization, synthesis, and evaluation of novel coumarin analogues as antimicrobial agents. Several coumarin-based antibiotic hybrids have been developed, and the majority of them were reported to exhibit potential antibacterial effects. In the present work, studies reported from 2016 to 2020 about antimicrobial coumarin analogues are the focus. The diverse biological spectrum of coumarins can be attributed to their free radical scavenging abilities. In addition to various synthetic strategies developed, some of the structural features include a heterocyclic ring with electron-withdrawing/donating groups conjugated with the coumarin nucleus. The suggested structure−activity relationship (SAR) can provide insight into how coumarin hybrids can be rationally improved against multidrug-resistant bacteria. The present work demonstrates molecular insights for coumarin derivatives having antimicrobial properties from the recent past. The detailed SAR outcomes will benefit towards leading optimization during the discovery and development of novel antimicrobial therapeutics.
Vaishali M. Patil, Saroj Verma, and Neeraj Masand
Elsevier BV
Magdi E. A. Zaki, Sami A. Al-Hussain, Syed Nasir Abbas Bukhari, Vijay H. Masand, Mithilesh M. Rathore, Sumer D. Thakur, and Vaishali M. Patil
MDPI AG
Cancer is a major life-threatening disease with a high mortality rate in many countries. Even though different therapies and options are available, patients generally prefer chemotherapy. However, serious side effects of anti-cancer drugs compel us to search for a safer drug. To achieve this target, Hsp90 (heat shock protein 90), which is responsible for stabilization of many oncoproteins in cancer cells, is a promising target for developing an anti-cancer drug. The QSAR (Quantitative Structure–Activity Relationship) could be useful to identify crucial pharmacophoric features to develop a Hsp90 inhibitor. Therefore, in the present work, a larger dataset encompassing 1141 diverse compounds was used to develop a multi-linear QSAR model with a balance of acceptable predictive ability (Predictive QSAR) and mechanistic interpretation (Mechanistic QSAR). The new developed six-parameter model satisfies the recommended values for a good number of validation parameters such as R2tr = 0.78, Q2LMO = 0.77, R2ex = 0.78, and CCCex = 0.88. The present analysis reveals that the Hsp90 inhibitory activity is correlated with different types of nitrogen atoms and other hidden structural features such as the presence of hydrophobic ring/aromatic carbon atoms within a specific distance from the center of mass of the molecule, etc. Thus, the model successfully identified a variety of reported as well as novel pharmacophoric features. The results of QSAR analysis are further vindicated by reported crystal structures of compounds with Hsp90.
Rameshwar S. Cheke, Vaishali M. Patil, Sandip D. Firke, Jaya P. Ambhore, Iqrar A. Ansari, Harun M. Patel, Sachin D. Shinde, Visweswara Rao Pasupuleti, Md Imtaiyaz Hassan, Mohd Adnan,et al.
MDPI AG
Isatin (1H indole 2, 3-dione) is a heterocyclic, endogenous lead molecule recognized in humans and different plants. The isatin nucleus and its derivatives are owed the attention of researchers due to their diverse pharmacological activities such as anticancer, anti-TB, antifungal, antimicrobial, antioxidant, anti-inflammatory, anticonvulsant, anti-HIV, and so on. Many research chemists take advantage of the gentle structure of isatins, such as NH at position 1 and carbonyl functions at positions 2 and 3, for designing biologically active analogues via different approaches. Literature surveys based on reported preclinical, clinical, and patented details confirm the multitarget profile of isatin analogues and thus their importance in the field of medicinal chemistry as a potent chemotherapeutic agent. This review represents the recent development of isatin analogues possessing potential pharmacological action in the years 2016–2020. The structure–activity relationship is also discussed to provide a pharmacophoric pattern that may contribute in the future to the design and synthesis of potent and less toxic therapeutics.
Preeya Negi, Lalita Das, Surya Prakash, and Vaishali M. Patil
Bentham Science Publishers Ltd.
Introduction: Natural products or phytochemicals have always been useful as effective therapeutics providing the lead for rational drug discovery approaches in specific to anti-viral therapeutics. Methods: The ongoing pandemic caused by novel coronavirus has created a demand for effective therapeutics. Thus, to achieve the primary objective to search for effective anti-viral therapeutics, in silico screening of phytochemicals present in the extract of Curcuma longa (ex. Curcumin) has been planned. Results: The present work involves the evaluation of ADME properties and molecular docking studies. Conclusion: The application of rationalized drug discovery approaches to screen the diverse natural resources will speed up the anti-COVID drug discovery efforts and benefit the global community.
Shipra Singhal, Priyal Maheshwari, Praveen Thaggikuppe Krishnamurthy, and Vaishali M. Patil
Bentham Science Publishers Ltd.
Abstract: Global efforts invested in the prevention and treatment of cancer need to be repositioned to develop safe, effective, and economic anticancer therapeutics by adopting rational approaches of drug discovery. Drug repurposing is one of the established approaches to reposition old, clinically approved off-patent noncancer drugs with known targets into newer indications. The literature review suggests a key role of drug repurposing in the development of drugs intended for cancer as well as noncancer therapeutics. A wide category of noncancer drugs such as, drugs acting on CNS, anthelmintics, cardiovascular drugs, antimalarial drugs, anti-inflammatory drugs, have come out with interesting outcomes during preclinical and clinical phases. In the present article, a comprehensive overview of the current scenario of drug repurposing for the treatment of cancer has been focused. The details of some successful studies along with examples have been included followed by associated challenges.
Vaishali M. Patil
Elsevier
Vaishali M. Patil, Anand Gaurav, Priyanka Garg, and Neeraj Masand
Springer Science and Business Media LLC
Abstract Background The expression of hERG K+ channels is observed in various cancer cells including epithelial, neuronal, leukemic, and connective tissue. The role of hERG potassium channels in regulating the growth and death of cancer cells include cell proliferation, survival, secretion of proangiogenic factors, invasiveness, and metastasis. Methods In the reported study, an attempt has been made to investigate some non-cancer hERG blockers as potential cancer therapeutics using a computational drug repurposing strategy. Preliminary investigation for hERG blockers/non-blockers has identified 26 potential clinically approved compounds for further studies using molecular modeling. Results The interactions at the binding pockets have been investigated along with the prioritization based on the binding score. Some of the identified potential hERG inhibitors, i.e., Bromocriptine, Darglitazone, and Troglitazone, have been investigated to derive the mechanism of cancer inhibition. Conclusions The proposed mechanism for anti-cancer properties via hERG blocking for some of the potential compounds is required to be explored using other experimental methodologies. The drug repurposing approach applied to investigate anti-cancer therapeutics may direct to provide a therapeutic solution to late-stage cancer and benefit a significant population of patients.
Fidele Ntie-Kang, Kiran K. Telukunta, Serge A. T. Fobofou, Victor Chukwudi Osamor, Samuel A. Egieyeh, Marilia Valli, Yannick Djoumbou-Feunang, Maria Sorokina, Conrad Stork, Neann Mathai,et al.
Springer Science and Business Media LLC
AbstractWe report the major conclusions of the online open-access workshop “Computational Applications in Secondary Metabolite Discovery (CAiSMD)” that took place from 08 to 10 March 2021. Invited speakers from academia and industry and about 200 registered participants from five continents (Africa, Asia, Europe, South America, and North America) took part in the workshop. The workshop highlighted the potential applications of computational methodologies in the search for secondary metabolites (SMs) or natural products (NPs) as potential drugs and drug leads. During 3 days, the participants of this online workshop received an overview of modern computer-based approaches for exploring NP discovery in the “omics” age. The invited experts gave keynote lectures, trained participants in hands-on sessions, and held round table discussions. This was followed by oral presentations with much interaction between the speakers and the audience. Selected applicants (early-career scientists) were offered the opportunity to give oral presentations (15 min) and present posters in the form of flash presentations (5 min) upon submission of an abstract. The final program available on the workshop website (https://caismd.indiayouth.info/) comprised of 4 keynote lectures (KLs), 12 oral presentations (OPs), 2 round table discussions (RTDs), and 5 hands-on sessions (HSs). This meeting report also references internet resources for computational biology in the area of secondary metabolites that are of use outside of the workshop areas and will constitute a long-term valuable source for the community. The workshop concluded with an online survey form to be completed by speakers and participants for the goal of improving any subsequent editions.
Preeya Negi, Rameshwar S. Cheke, and Vaishali M. Patil
Springer Science and Business Media LLC
Abstract Background Src kinase, a nonreceptor protein-tyrosine kinase is composed of 11 members (in human) and is involved in a wide variety of essential functions required to sustain cellular homeostasis and survival. Main body of the abstract Deregulated activity of Src family kinase is related to malignant transformation. In 2001, Food and Drug Administration approved imatinib for the treatment of chronic myeloid leukemia followed by approval of various other inhibitors from this category as effective therapeutics for cancer patients. In the past decade, Src family kinase has been investigated for the treatment of diverse pathologies in addition to cancer. In this regard, we provide a systematic evaluation of Src kinase regarding its mechanistic role in cancer and other diseases. Here we comment on preclinical and clinical success of Src kinase inhibitors in cancer followed by diabetes, hypertension, tuberculosis, and inflammation. Short conclusion Studies focusing on the diversified role of Src kinase as potential therapeutical target for the development of medicinally active agents might produce significant advances in the management of not only various types of cancer but also other diseases which are in demand for potent and safe therapeutics.
Vaishali M. Patil and Neeraj Masand
Bentham Science Publishers Ltd.
Throughout the ages, compounds collected and/or isolated from natural sources have been the basic source of medicinal agents against a variety of diseases. The data generated from the extensive experimentation conducted in research labs from all over the world has diversity and complexity, and the challenging task for database creators is to store, represent, and exchange this data. The natural product database is required to be easily accessible for supporting drug discovery efforts. A possible solution for this is provided by chemical databases based on bio- and chem-informatic approaches. Some of the anti-cancer natural product databases, along with the tools required for creating and accessing the information, are discussed here.
Vaishali M. Patil, Neeraj Masand, Saroj Verma, and Vijay Masand
Wiley
In the design and discovery of anticancer drugs various natural heterocyclic scaffolds have attracted considerable interest as privileged structures. For rational drug design the some of the natural scaffolds such as chromones have exhibited wide acceptability due to their drug-like properties. Among the approved anticancer drugs, the scaffolds with high selectivity for a small group of closely related targets are of importance. In the development of selective anticancer agents, the natural as well as synthetic can generate highly selective compounds towards cancer targets. The present manuscript includes more particularly the development of cancer inhibitors incorporating the chromone scaffold, with a strong emphasis on their molecular interactions in the anticancer mechanism. It also includes the structure-activity relationship studies and related examples of lead optimization.
Vaishali M. Patil, Neeraj Masand, Satya P. Gupta, and Brian S. J. Blagg
Bentham Science Publishers Ltd.
Heat shock protein 90 (HSP90) is a multichaperone complex that mediates the maturation and stability of a variety of oncogenic signaling proteins. HSP90 has emerged as a promising target for the development of anticancer agents. Heterocyclic chemical moieties with HSP90 inhibitory activity were studied continuously during the last decades, and resulting data were applied by medicinal chemists to design and develop new drugs. Their structure-activity relationship (SAR) studies and QSAR models have been derived to assist the current drug development process. The QSAR models are obtained via multiple linear regression (MLR) and non-linear approaches. Interpretation of the reported model highlights the core template required to design novel, potent HSP90 inhibitors to be used as anticancer agents.
Rohan R. Narkhede, Rameshwar S. Cheke, Sachin D. Shinde, Vitthal G. Kuchake, Nilesh M. Mahajan, and Vaishali M. Patil
Bentham Science Publishers Ltd.
Currently, mankind is fighting against an invisible enemy. The novel Coronavirus disease (COVID-19) has been spreading at a rapid rate across the world, which made the World Health Organization (WHO) to declare it as pandemic disease. COVID-19 is an acute respiratory tract infection that was first reported in December 2019, initially presented as pneumonia of unknown etiology in a group of patients in Wuhan, a city in the Hubei Province of China. Sometimes, animals infected with coronavirus infect humans and spread further via human-to-human transmission similar to the case of Middle East respiratory syndrome coronavirus (MERS-CoV), severe acute respiratory syndrome-related coronavirus (SARS-CoV), and severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), previously referred to as 2019-nCoV (COVID-19). SARS-- CoV-2 is an extremely pathogenic virus and is crushing the well-equipped health systems of developed countries. According to the WHO situation report updated on October 25, 2020 over 42 million cases and 1.1 million deaths have been reported globally. Since the figure of cases continues to increase, these viruses create a threat to global public health. This review summarizes an overview of the study of the novel coronavirus, including origin, epidemiology, etiology, targets for viral entry, and describes the clinical manifestation, diagnosis, and therapeutics used in clinical settings. Furthermore, our review focuses on the most up-to-date clinical information for the effective management, prevention, and counseling to control COVID-19 worldwide.